##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section E. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section E, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
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##############################################################################
data_global
_audit_creation_method     SHELXL-97
_journal_date_recd_electronic     2016-03-09
_journal_date_accepted     2016-03-29
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2016
_journal_volume     72
_journal_issue      5
_journal_page_first     616
_journal_page_last     619
_journal_paper_category     GM
_journal_paper_doi     10.1107/S2056989016005284
_journal_coeditor_code     WM5281
loop_
    _publ_contact_author_name
    _publ_contact_author_address
    _publ_contact_author_email
    'Dr. M. NizamMohideen'
;
PG & Research Department of Physics
The New College (Autonomous)
Chennai 600 014
Tamil Nadu
India
;
 'mnizam_new@yahoo.in'
_publ_contact_author_fax     ?
_publ_contact_author_phone     '91-9841459257'
_publ_section_title
;
Crystal structure of 1,4-bis(3-ammoniopropyl)piperazine-1,4-diium
bis[dichromate(VI)]
;
_publ_section_title_footnote     .
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Vetrivel, S.' .
;
PG & Research Department of Physics
Govt. Arts College
Tiruvannamalai 606 603
Tamil Nadu
India
;
    'Vinoth, E.' .
;
PG & Research Department of Physics
Govt. Arts College
Tiruvannamalai 606 603
Tamil Nadu
India
;
    'Mullai, R. U.' .
;
PG & Research Department of Physics
Govt. Arts College
Tiruvannamalai 606 603
Tamil Nadu
India
;
    'Aruljothi, R.' .
;
PG & Research Department of Physics
Govt. Arts College
Tiruvannamalai 606 603
Tamil Nadu
India
;
    'NizamMohideen, M.' .
;
Department of Physics
The New College (Autonomous)
Chennai 600 014
Tamil Nadu
India
;
_publ_section_synopsis
;
The organic-inorganic title salt contains a cation with a chair conformation of
the piperazine ring and an eclipsed dichromate anion. The entities are linked
by N---H...O and C---H...O hydrogen bonds into a three-dimensional network
structure.
;
data_I
_audit_creation_method     'SHELXL-2014/7'
_database_code_depnum_ccdc_archive     'CCDC 1471068'
_chemical_name_systematic
;
1,4-Bis(3-ammoniopropyl)piperazine-1,4-diium bis[dichromate(VI)]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C10 H28 N4, 2(Cr2 O7)'
_chemical_formula_sum     'C10 H28 Cr4 N4 O14'
_chemical_formula_iupac     '(C10 H28 N4) [Cr2 O7]2'
_chemical_formula_weight     636.36
_chemical_melting_point     ?
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system     triclinic
_space_group_name_H-M_alt     'P -1'
_space_group_name_Hall     '-P 1'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     8.5361(3)
_cell_length_b     8.6272(3)
_cell_length_c     8.8576(3)
_cell_angle_alpha     77.7610(10)
_cell_angle_beta     72.3070(10)
_cell_angle_gamma     60.9850(10)
_cell_volume     541.81(3)
_cell_formula_units_Z     1
_cell_measurement_reflns_used     9982
_cell_measurement_theta_min     2.42
_cell_measurement_theta_max     39.12
_cell_measurement_temperature     293(2)
_exptl_crystal_description     needle
_exptl_crystal_colour     brown
_exptl_crystal_size_max     0.350
_exptl_crystal_size_mid     0.300
_exptl_crystal_size_min     0.250
_exptl_crystal_density_diffrn     1.950
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     324
_exptl_absorpt_coefficient_mu     2.028
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_shelx_estimated_absorpt_T_min     0.537
_shelx_estimated_absorpt_T_max     0.631
_exptl_absorpt_correction_T_min     0.528
_exptl_absorpt_correction_T_max     0.649
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker Kappa APEXII CCD'
_diffrn_measurement_method     'ω and φ scan'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     10263
_diffrn_reflns_av_R_equivalents     0.0195
_diffrn_reflns_theta_min     2.421
_diffrn_reflns_theta_max     25.000
_diffrn_reflns_theta_full     25.000
_diffrn_measured_fraction_theta_max     0.999
_diffrn_measured_fraction_theta_full     0.999
_diffrn_reflns_limit_h_min     -10
_diffrn_reflns_limit_h_max     10
_diffrn_reflns_limit_k_min     -10
_diffrn_reflns_limit_k_max     10
_diffrn_reflns_limit_l_min     -10
_diffrn_reflns_limit_l_max     10
_refine_special_details     ?
_reflns_number_total     1913
_reflns_number_gt     1835
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0238
_refine_ls_R_factor_gt     0.0230
_refine_ls_wR_factor_gt     0.0675
_refine_ls_wR_factor_ref     0.0682
_refine_ls_goodness_of_fit_ref     1.062
_refine_ls_restrained_S_all     1.062
_refine_ls_number_reflns     1913
_refine_ls_number_parameters     145
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
              'w=1/[σ²(Fo²)+(0.0379P)²+0.4739P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary     ?
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.442
_refine_diff_density_min     -0.454
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     .
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0033 0.0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N' 0.0061 0.0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Cr' 'Cr' 0.3209 0.6236
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_cell_refinement
;
SAINT (Bruker, 2004)
;
_computing_data_reduction
;
SAINT (Bruker, 2004)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_computing_structure_refinement
;
SHELXL-2014/7 (Sheldrick, 2015b)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and PLATON (Spek, 2009)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and PLATON (Spek, 2009)
;
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    C C1 0.9278(3) 0.1703(3) 0.4169(2) 0.0217(4) Uani d 1 . .
    H H1A 0.9548 0.2371 0.4721 0.026 Uiso calc 1 . .
    H H1B 0.8679 0.2498 0.3344 0.026 Uiso calc 1 . .
    C C2 0.8955(3) -0.0195(3) 0.6574(2) 0.0209(4) Uani d 1 . .
    H H2A 0.8158 -0.0661 0.7319 0.025 Uiso calc 1 . .
    H H2B 0.9217 0.0454 0.7154 0.025 Uiso calc 1 . .
    C C3 0.6197(3) 0.2538(3) 0.5974(3) 0.0247(4) Uani d 1 . .
    H H3A 0.5710 0.3344 0.5101 0.030 Uiso calc 1 . .
    H H3B 0.6391 0.3191 0.6608 0.030 Uiso calc 1 . .
    C C4 0.4805(3) 0.1911(3) 0.6986(2) 0.0218(4) Uani d 1 . .
    H H4A 0.5194 0.1252 0.7946 0.026 Uiso calc 1 . .
    H H4B 0.4723 0.1127 0.6407 0.026 Uiso calc 1 . .
    C C5 0.2943(3) 0.3494(3) 0.7415(3) 0.0259(4) Uani d 1 . .
    H H5A 0.3046 0.4315 0.7931 0.031 Uiso calc 1 . .
    H H5B 0.2522 0.4109 0.6457 0.031 Uiso calc 1 . .
    N N2 0.1592(2) 0.2910(2) 0.8492(2) 0.0261(4) Uani d 1 . .
    H H6A 0.0501 0.3852 0.8736 0.039 Uiso calc 1 . .
    H H6B 0.1488 0.2168 0.8012 0.039 Uiso calc 1 . .
    H H6C 0.1973 0.2358 0.9376 0.039 Uiso calc 1 . .
    N N1 0.8006(2) 0.1028(2) 0.53184(19) 0.0183(3) Uani d 1 . .
    H H1 0.7772 0.0338 0.4742 0.022 Uiso calc 1 . .
    O O2 0.1839(2) 0.3536(2) 0.14426(19) 0.0359(4) Uani d 1 . .
    O O3 0.1272(2) 0.5696(2) 0.3451(2) 0.0402(4) Uani d 1 . .
    O O4 0.2800(2) 0.2224(2) 0.41686(19) 0.0359(4) Uani d 1 . .
    O O5 0.6705(3) 0.1105(3) -0.0133(2) 0.0612(6) Uani d 1 . .
    O O6 0.8440(3) 0.2646(3) 0.0538(3) 0.0564(6) Uani d 1 . .
    O O7 0.7517(2) 0.0359(2) 0.26223(19) 0.0325(4) Uani d 1 . .
    O O8 0.4835(2) 0.3730(2) 0.1987(2) 0.0370(4) Uani d 1 . .
    Cr Cr1 0.26337(4) 0.37840(4) 0.27693(4) 0.02227(12) Uani d 1 . .
    Cr Cr2 0.69282(5) 0.19141(5) 0.11987(4) 0.02748(13) Uani d 1 . .
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    C1 N1 . 1.498(2) ?
    C1 C2 2_756 1.502(3) ?
    C1 H1A . 0.9700 ?
    C1 H1B . 0.9700 ?
    C2 N1 . 1.493(2) ?
    C2 C1 2_756 1.502(3) ?
    C2 H2A . 0.9700 ?
    C2 H2B . 0.9700 ?
    C3 N1 . 1.498(2) ?
    C3 C4 . 1.509(3) ?
    C3 H3A . 0.9700 ?
    C3 H3B . 0.9700 ?
    C4 C5 . 1.511(3) ?
    C4 H4A . 0.9700 ?
    C4 H4B . 0.9700 ?
    C5 N2 . 1.478(3) ?
    C5 H5A . 0.9700 ?
    C5 H5B . 0.9700 ?
    N2 H6A . 0.8900 ?
    N2 H6B . 0.8900 ?
    N2 H6C . 0.8900 ?
    N1 H1 . 0.9800 ?
    O2 Cr1 . 1.6185(15) ?
    O3 Cr1 . 1.6035(16) ?
    O4 Cr1 . 1.6070(16) ?
    O5 Cr2 . 1.5909(19) ?
    O6 Cr2 . 1.6068(18) ?
    O7 Cr2 . 1.6299(16) ?
    O8 Cr2 . 1.7676(16) ?
    O8 Cr1 . 1.7746(15) ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    N1 C1 C2 . 2_756 111.02(16) ?
    N1 C1 H1A . . 109.4 ?
    C2 C1 H1A 2_756 . 109.4 ?
    N1 C1 H1B . . 109.4 ?
    C2 C1 H1B 2_756 . 109.4 ?
    H1A C1 H1B . . 108.0 ?
    N1 C2 C1 . 2_756 110.02(15) ?
    N1 C2 H2A . . 109.7 ?
    C1 C2 H2A 2_756 . 109.7 ?
    N1 C2 H2B . . 109.7 ?
    C1 C2 H2B 2_756 . 109.7 ?
    H2A C2 H2B . . 108.2 ?
    N1 C3 C4 . . 112.22(16) ?
    N1 C3 H3A . . 109.2 ?
    C4 C3 H3A . . 109.2 ?
    N1 C3 H3B . . 109.2 ?
    C4 C3 H3B . . 109.2 ?
    H3A C3 H3B . . 107.9 ?
    C3 C4 C5 . . 109.66(16) ?
    C3 C4 H4A . . 109.7 ?
    C5 C4 H4A . . 109.7 ?
    C3 C4 H4B . . 109.7 ?
    C5 C4 H4B . . 109.7 ?
    H4A C4 H4B . . 108.2 ?
    N2 C5 C4 . . 110.30(16) ?
    N2 C5 H5A . . 109.6 ?
    C4 C5 H5A . . 109.6 ?
    N2 C5 H5B . . 109.6 ?
    C4 C5 H5B . . 109.6 ?
    H5A C5 H5B . . 108.1 ?
    C5 N2 H6A . . 109.5 ?
    C5 N2 H6B . . 109.5 ?
    H6A N2 H6B . . 109.5 ?
    C5 N2 H6C . . 109.5 ?
    H6A N2 H6C . . 109.5 ?
    H6B N2 H6C . . 109.5 ?
    C2 N1 C3 . . 113.18(15) ?
    C2 N1 C1 . . 108.55(15) ?
    C3 N1 C1 . . 110.86(15) ?
    C2 N1 H1 . . 108.0 ?
    C3 N1 H1 . . 108.0 ?
    C1 N1 H1 . . 108.0 ?
    Cr2 O8 Cr1 . . 127.48(10) ?
    O3 Cr1 O4 . . 110.80(9) ?
    O3 Cr1 O2 . . 108.95(9) ?
    O4 Cr1 O2 . . 109.39(8) ?
    O3 Cr1 O8 . . 106.52(8) ?
    O4 Cr1 O8 . . 108.31(8) ?
    O2 Cr1 O8 . . 112.85(9) ?
    O5 Cr2 O6 . . 112.85(12) ?
    O5 Cr2 O7 . . 107.91(11) ?
    O6 Cr2 O7 . . 109.68(9) ?
    O5 Cr2 O8 . . 111.08(10) ?
    O6 Cr2 O8 . . 106.39(10) ?
    O7 Cr2 O8 . . 108.89(8) ?
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    N1 C3 C4 C5 . . . . -171.94(16) ?
    C3 C4 C5 N2 . . . . -176.35(16) ?
    C1 C2 N1 C3 2_756 . . . 178.15(15) ?
    C1 C2 N1 C1 2_756 . . . -58.3(2) ?
    C4 C3 N1 C2 . . . . -64.5(2) ?
    C4 C3 N1 C1 . . . . 173.31(16) ?
    C2 C1 N1 C2 2_756 . . . 58.9(2) ?
    C2 C1 N1 C3 2_756 . . . -176.16(16) ?
    Cr2 O8 Cr1 O3 . . . . 175.26(12) ?
    Cr2 O8 Cr1 O4 . . . . 56.03(15) ?
    Cr2 O8 Cr1 O2 . . . . -65.22(15) ?
    Cr1 O8 Cr2 O5 . . . . 52.36(17) ?
    Cr1 O8 Cr2 O6 . . . . 175.53(13) ?
    Cr1 O8 Cr2 O7 . . . . -66.33(14) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    C1 H1A O3 2_666 0.97 2.28 3.176(3) 152.3
    C1 H1A O4 1_655 0.97 2.61 3.248(3) 123.4
    C1 H1B O6 . 0.97 2.53 3.353(3) 143.1
    C2 H2A O2 2_656 0.97 2.49 3.298(3) 140.8
    C2 H2A O4 2_656 0.97 2.59 3.061(3) 110.2
    C2 H2B O7 2_756 0.97 2.59 3.232(2) 124.2
    C3 H3B O3 2_666 0.97 2.58 3.383(3) 139.6
    C4 H4A O5 1_556 0.97 2.38 3.208(3) 143.2
    C4 H4B O7 2_656 0.97 2.64 3.309(2) 126.7
    N2 H6A O2 2_566 0.89 2.18 3.040(2) 161.4
    N2 H6B O7 2_656 0.89 2.05 2.854(2) 149.0
    N2 H6C O2 1_556 0.89 2.22 2.865(2) 128.7
    N2 H6C O5 2_656 0.89 2.64 3.239(3) 125.1
    N1 H1 O4 2_656 0.98 2.43 3.113(2) 126.3
    N1 H1 O7 . 0.98 1.95 2.763(2) 138.7
