Lotharmeyerite, Ca(Zn,Mn)~2~(AsO~4~)~2~(H~2~O,OH)~2~
Yang, Yongbo W.; Evans, Stanley H.; Downs, Robert T.; Yang, Hexiong; Acta Crystallographica Section E 68 (2012) i9–i10; doi:10.1107/S1600536811054286

data_2233266
_publ_section_title
;
 Lotharmeyerite, Ca(Zn,Mn)~2~(AsO~4~)~2~(H~2~O,OH)~2~
;
_journal_coeditor_code           PK2375
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i9
_journal_page_last               i10
_journal_paper_doi               10.1107/S1600536811054286
_journal_volume                  68
_journal_year                    2012
_chemical_compound_source        'Mapimi, Durango, Mexico'
_chemical_formula_iupac          'Ca (Zn,Mn)2 (As O4)2 (H2 O,OH)2'
_chemical_formula_moiety         'As2 Ca H3 Mn0.976 O10 Zn1.024'
_chemical_formula_sum            'As2 Ca H3 Mn0.976 O10 Zn1.024'
_chemical_formula_weight         474.14
_chemical_name_common            Lotharmeyerite
_chemical_name_mineral           Lotharmeyerite
_chemical_name_systematic
;
calcium bis(zinc/manganese) bis(arsenate) bis(hydroxide/hydrate)
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_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                 116.739(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.0727(6)
_cell_length_b                   6.2530(4)
_cell_length_c                   7.4150(5)
_cell_measurement_reflns_used    1568
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.5
_cell_measurement_theta_min      4.0
_cell_volume                     375.68(4)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'XtalDraw (Downs & Hall-Wallace, 2003)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_database_code_amcsd             0018604
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scan'
_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  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2512
_diffrn_reflns_theta_full        32.57
_diffrn_reflns_theta_max         32.57
_diffrn_reflns_theta_min         3.08
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    14.377
_exptl_absorpt_correction_T_max  0.532
_exptl_absorpt_correction_T_min  0.477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[SADABS (Sheldrick, 2005) and XABS2 (Parkin <i>et al.</i>,
1995)]
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    4.186
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.808
_refine_diff_density_min         -0.767
_refine_ls_extinction_coef       0
_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   0.907
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_number_reflns         739
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.907
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0188
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0300P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0395
_refine_ls_wR_factor_ref         0.0448
_reflns_number_gt                659
_reflns_number_total             739
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2375.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2233266
_cod_database_fobs_code          2233266