Cobaltaustinite, CaCo(AsO~4~)(OH)
Yang, Hexiong; Costin, Gelu; Keogh, John; Lu, Ren; Downs, Robert T.; Acta Crystallographica Section E 63 (2007) i53–i55; doi:10.1107/S1600536807003029

data_2212401
_publ_section_title
;
 Cobaltaustinite, CaCo(AsO~4~)(OH)
;
_journal_coeditor_code           WM2088
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i53
_journal_page_last               i55
_journal_paper_doi               10.1107/S1600536807003029
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Ca Co (As O4) (O H)'
_chemical_formula_moiety         'As Ca Co H O5'
_chemical_formula_structural     'Ca Co (As O4) (O H)'
_chemical_formula_sum            'As Ca Co H O5'
_chemical_formula_weight         255.17
_chemical_name_common            Cobaltaustinite
_chemical_name_systematic
;
calcium cobalt arsenate 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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4919(9)
_cell_length_b                   8.9946(9)
_cell_length_c                   5.9158(7)
_cell_measurement_reflns_used    475
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.645
_cell_measurement_theta_min      3.545
_cell_volume                     398.65(8)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XTALDRAW (Downs & Hall-Wallace, 2003)'
_computing_publication_material  'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART APEX2 CCD area-detector'
_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  0.0620
_diffrn_reflns_av_sigmaI/netI    0.0922
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            5752
_diffrn_reflns_theta_full        32.50
_diffrn_reflns_theta_max         32.50
_diffrn_reflns_theta_min         3.54
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.788
_exptl_absorpt_correction_T_max  0.576
_exptl_absorpt_correction_T_min  0.507
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2005)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    4.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'drusy coating'
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.997
_refine_diff_density_min         -0.819
_refine_ls_abs_structure_details 'Flack (1983), with 488 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         1344
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0663
_refine_ls_wR_factor_ref         0.0775
_reflns_number_gt                870
_reflns_number_total             1344
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2088.cif
_cod_data_source_block           I
_cod_database_code               2212401
_cod_database_fobs_code          2212401