Redetermination of conichalcite, CaCu(AsO~4~)(OH)
Henderson, Rachel R.; Yang, Hexiong; Downs, Robert T.; Jenkins, Robert A.; Acta Crystallographica Section E 64 (2008) i53–i54; doi:10.1107/S1600536808024173

data_2219454
_publ_section_title
;
 Redetermination of conichalcite, CaCu(AsO~4~)(OH)
;
_journal_coeditor_code           WM2185
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i53
_journal_page_last               i54
_journal_paper_doi               10.1107/S1600536808024173
_journal_volume                  64
_journal_year                    2008
_chemical_compound_source        'Maria Catalina mine, Tierra Amarilla, Chile'
_chemical_formula_iupac          'Ca Cu (As O4) (O H)'
_chemical_formula_structural     'Ca Cu (As O4) (O H)'
_chemical_formula_sum            'As Ca Cu H O5'
_chemical_formula_weight         259.57
_chemical_name_common            Conichalcite
_chemical_name_mineral           Conichalcite
_chemical_name_systematic
;
calcium copper(II) arsenate(V) hydroxide
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3822(2)
_cell_length_b                   5.8146(2)
_cell_length_c                   9.2136(3)
_cell_measurement_reflns_used    3371
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.014
_cell_measurement_theta_min      3.6
_cell_volume                     395.49(2)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'XtalDraw (Downs & Hall-Wallace, 2003)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_database_code_amcsd             0010485
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX2 CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7088
_diffrn_reflns_theta_full        34.01
_diffrn_reflns_theta_max         34.01
_diffrn_reflns_theta_min         3.54
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    15.029
_exptl_absorpt_correction_T_max  0.5847
_exptl_absorpt_correction_T_min  0.4920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(TWINABS; Sheldrick, 2008)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    4.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'euhedral, equant'
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.492
_refine_ls_abs_structure_details 'Flack (1983), 644 Friedel pairs'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_coef       0.0029(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         1602
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0209
_refine_ls_R_factor_gt           0.0179
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0151P)^2^+0.1227P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0368
_refine_ls_wR_factor_ref         0.0379
_reflns_number_gt                1487
_reflns_number_total             1602
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2185.cif
_cod_data_source_block           I
_cod_database_code               2219454
_cod_database_fobs_code          2219454