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###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
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#                                                                            #
# 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 Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
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# 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. The current version number is 2.4.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
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data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
calcium copper(II) arsenate(V) hydroxide
;
_chemical_name_common     Conichalcite
_chemical_formula_moiety     ?
_chemical_formula_sum     'As Ca Cu H O5'
_chemical_formula_structural     'Ca Cu (As O4) (O H)'
_chemical_formula_iupac     'Ca Cu (As O4) (O H)'
_chemical_formula_weight     259.57
_chemical_melting_point     ?
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'P 21 21 21'
_symmetry_space_group_name_hall     'P 2ac 2ab'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, -y, z+1/2'
    '-x, y+1/2, -z+1/2'
    'x+1/2, -y+1/2, -z'
_cell_length_a     7.3822(2)
_cell_length_b     5.8146(2)
_cell_length_c     9.2136(3)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     395.49(2)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     3371
_cell_measurement_theta_min     3.6
_cell_measurement_theta_max     34.014
_cell_measurement_temperature     293(2)
_exptl_crystal_description     'euhedral, equant'
_exptl_crystal_colour     green
_exptl_crystal_size_max     0.06
_exptl_crystal_size_mid     0.05
_exptl_crystal_size_min     0.04
_exptl_crystal_density_diffrn     4.359
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     492
_exptl_absorpt_coefficient_mu     15.029
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(TWINABS; Sheldrick, 2008)'
_exptl_absorpt_correction_T_min     0.4920
_exptl_absorpt_correction_T_max     0.5847
_exptl_special_details
;
;
_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 APEX2 CCD'
_diffrn_measurement_method     'φ and ω'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     7088
_diffrn_reflns_av_R_equivalents     0.0227
_diffrn_reflns_av_sigmaI/netI     0.0217
_diffrn_reflns_theta_min     3.54
_diffrn_reflns_theta_max     34.01
_diffrn_reflns_theta_full     34.01
_diffrn_measured_fraction_theta_max     1.000
_diffrn_measured_fraction_theta_full     1.000
_diffrn_reflns_limit_h_min     -9
_diffrn_reflns_limit_h_max     11
_diffrn_reflns_limit_k_min     -9
_diffrn_reflns_limit_k_max     9
_diffrn_reflns_limit_l_min     -14
_diffrn_reflns_limit_l_max     14
_diffrn_standards_number     0
_diffrn_standards_interval_count     .
_diffrn_standards_interval_time     .
_diffrn_standards_decay_%     ?
_refine_special_details
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
σ(F²) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F² are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger.
;
_reflns_number_total     1602
_reflns_number_gt     1487
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0209
_refine_ls_R_factor_gt     0.0179
_refine_ls_wR_factor_gt     0.0368
_refine_ls_wR_factor_ref     0.0379
_refine_ls_goodness_of_fit_ref     1.034
_refine_ls_restrained_S_all     1.034
_refine_ls_number_reflns     1602
_refine_ls_number_parameters     79
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     refall
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
              'w=1/[σ²(Fo²)+(0.0151P)²+0.1227P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.630
_refine_diff_density_min     -0.492
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_extinction_coef     0.0029(5)
_refine_ls_extinction_expression
                                  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_abs_structure_details     'Flack (1983), 644 Friedel pairs'
_refine_ls_abs_structure_Flack     0.00(2)
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'O' 'O' 0.0106 0.0060
                         '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'
    'Ca' 'Ca' 0.2262 0.3064
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Cu' 'Cu' 0.3201 1.2651
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'As' 'As' 0.0499 2.0058
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Zn' 'Zn' 0.2839 1.4301
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'APEX2 (Bruker, 2003)'
_computing_cell_refinement     'SAINT (Bruker, 2005)'
_computing_data_reduction     'SAINT (Bruker, 2005)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'XtalDraw (Downs & Hall-Wallace, 2003)'
_computing_publication_material     'SHELXTL (Sheldrick, 2008)'
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_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Ca Ca 0.61727(5) 0.72961(8) 0.07340(4) 0.01133(12) Uani d P 1 . .
    Cu Cu -0.00416(4) -0.00002(6) 0.25029(4) 0.00898(8) Uani d P 1 . .
    As As 0.36728(2) 0.26438(4) 0.08118(2) 0.00768(6) Uani d P 1 . .
    O O1 0.18844(17) 0.2450(3) 0.19847(15) 0.0135(3) Uani d . 1 . .
    O O2 0.5395(2) 0.3313(3) 0.19256(18) 0.0187(4) Uani d . 1 . .
    O O3 0.3514(2) 0.4927(3) -0.02947(17) 0.0157(3) Uani d . 1 . .
    O O4 0.3885(2) 0.0147(3) -0.00782(15) 0.0145(4) Uani d . 1 . .
    O O5 -0.13880(18) 0.2539(3) 0.31777(14) 0.0113(3) Uani d . 1 . .
    H H1 -0.229(5) 0.232(6) 0.260(3) 0.055(11) Uiso d . 1 . .
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    Ca 0.01169(18) 0.0119(2) 0.01041(18) -0.00064(17) -0.00072(13) 0.00020(18)
    Cu 0.00885(11) 0.00621(12) 0.01190(12) 0.00029(9) 0.00211(8) -0.00121(8)
    As 0.00801(8) 0.00659(9) 0.00845(9) 0.00006(8) 0.00059(7) 0.00014(9)
    O1 0.0141(6) 0.0107(7) 0.0157(6) -0.0025(7) 0.0035(5) -0.0006(7)
    O2 0.0146(7) 0.0212(9) 0.0205(8) -0.0029(6) -0.0048(6) 0.0004(7)
    O3 0.0201(7) 0.0107(7) 0.0164(7) 0.0011(7) 0.0044(7) 0.0035(6)
    O4 0.0181(8) 0.0096(7) 0.0158(8) 0.0018(6) 0.0022(7) -0.0018(6)
    O5 0.0106(5) 0.0102(6) 0.0132(6) 0.0000(8) 0.0002(5) -0.0003(6)
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s 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
    Ca O5 2_564 2.3626(13) y
    Ca O3 4_565 2.3995(17) y
    Ca O4 1_565 2.4818(16) y
    Ca O2 3_655 2.5178(17) y
    Ca O4 4 2.5281(16) y
    Ca O1 3_655 2.5462(14) y
    Ca O3 . 2.5786(17) y
    Ca O2 . 2.6264(17) y
    Cu O5 . 1.8850(15) y
    Cu O5 3_545 1.8855(16) y
    Cu O1 3_545 2.0666(16) y
    Cu O1 . 2.0688(15) y
    Cu O3 4_455 2.2976(15) y
    Cu O4 2 2.3882(14) y
    As O4 . 1.6749(16) y
    As O3 . 1.6779(16) y
    As O2 . 1.6796(16) y
    As O1 . 1.7099(13) y
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
    O5 Ca O3 2_564 4_565 75.88(5) ?
    O5 Ca O4 2_564 1_565 73.62(5) ?
    O3 Ca O4 4_565 1_565 89.42(5) ?
    O5 Ca O2 2_564 3_655 151.07(5) ?
    O3 Ca O2 4_565 3_655 108.51(6) ?
    O4 Ca O2 1_565 3_655 77.79(5) ?
    O5 Ca O4 2_564 4 74.41(5) ?
    O3 Ca O4 4_565 4 76.55(5) ?
    O4 Ca O4 1_565 4 147.36(3) ?
    O2 Ca O4 3_655 4 134.48(5) ?
    O5 Ca O1 2_564 3_655 141.59(5) ?
    O3 Ca O1 4_565 3_655 73.13(5) ?
    O4 Ca O1 1_565 3_655 127.50(5) ?
    O2 Ca O1 3_655 3_655 62.85(5) ?
    O4 Ca O1 4 3_655 76.76(5) ?
    O5 Ca O3 2_564 . 72.94(5) ?
    O3 Ca O3 4_565 . 147.75(2) ?
    O4 Ca O3 1_565 . 74.21(5) ?
    O2 Ca O3 3_655 . 95.19(5) ?
    O4 Ca O3 4 . 102.41(5) ?
    O1 Ca O3 3_655 . 138.68(5) ?
    O5 Ca O2 2_564 . 117.86(6) ?
    O3 Ca O2 4_565 . 145.22(5) ?
    O4 Ca O2 1_565 . 124.48(5) ?
    O2 Ca O2 3_655 . 75.44(3) ?
    O4 Ca O2 4 . 77.15(5) ?
    O1 Ca O2 3_655 . 79.00(5) ?
    O3 Ca O2 . . 61.06(5) ?
    O5 Cu O5 . 3_545 177.68(6) ?
    O5 Cu O1 . 3_545 98.01(6) ?
    O5 Cu O1 3_545 3_545 84.26(6) ?
    O5 Cu O1 . . 84.21(6) ?
    O5 Cu O1 3_545 . 93.52(6) ?
    O1 Cu O1 3_545 . 177.66(7) ?
    O5 Cu O3 . 4_455 91.88(6) ?
    O5 Cu O3 3_545 4_455 88.82(6) ?
    O1 Cu O3 3_545 4_455 84.84(6) ?
    O1 Cu O3 . 4_455 95.85(6) ?
    O5 Cu O4 . 2 84.76(6) ?
    O5 Cu O4 3_545 2 94.77(6) ?
    O1 Cu O4 3_545 2 89.81(6) ?
    O1 Cu O4 . 2 89.67(5) ?
    O3 Cu O4 4_455 2 173.23(6) ?
    O4 As O3 . . 113.27(7) ?
    O4 As O2 . . 115.43(8) ?
    O3 As O2 . . 103.94(8) ?
    O4 As O1 . . 108.94(8) ?
    O3 As O1 . . 112.45(8) ?
    O2 As O1 . . 102.33(7) ?
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
    O5 H1 O2 1_455 0.86(4) 1.91(4) 2.678(2) 149(3)
data_global
_journal_date_recd_electronic     2008-07-02
_journal_date_accepted     2008-07-29
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2008
_journal_volume     64
_journal_issue      9
_journal_page_first     i53
_journal_page_last     i54
_journal_paper_category     QI
_journal_coeditor_code     WM2185
_publ_contact_author_name     Yang
_publ_contact_author_address
;
;
_publ_contact_author_email     hyang@u.arizona.edu
_publ_contact_author_fax     520-621-2672
_publ_contact_author_phone     520-621-9993
_publ_section_title
;
Redetermination of conichalcite, CaCu(AsO₄)(OH)
;
loop_
    _publ_author_name
    _publ_author_address
    'Henderson, Rachel R.'
;
Department of Geosciences,
University of Arizona,
1040 E. 4th Street,
Tucson, AZ 85721-0077,
USA
;
    'Yang, Hexiong'
;
Department of Geosciences,
University of Arizona,
1040 E. 4th Street,
Tucson, AZ 85721-0077,
USA
;
    'Downs, Robert T.'
;
Department of Geosciences,
University of Arizona,
1040 E. 4th Street,
Tucson, AZ 85721-0077,
USA
;
    'Jenkins, Robert A.'
;
Department of Geosciences,
University of Arizona,
1040 E. 4th Street,
Tucson, AZ 85721-0077,
USA
;
