Redetermination of despujolsite, Ca~3~Mn^4+^(SO~4~)~2~(OH)~6~.3H~2~O
Barkley, Madison C.; Yang, Hexiong; Evans, Stanley H.; Downs, Robert T.; Origlieri, Marcus J.; Acta Crystallographica, Section E 67 (2011) i47–i48; doi:10.1107/S1600536811030911

data_2230974
_publ_section_title
;
 Redetermination of despujolsite, Ca~3~Mn^4+^(SO~4~)~2~(OH)~6~.3H~2~O
;
_journal_coeditor_code           WM2518
_journal_issue                   9
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i47
_journal_page_last               i48
_journal_paper_doi               10.1107/S1600536811030911
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'Ca3 Mn (S O4)2 (O H)6, 3H2 O'
_chemical_formula_moiety         'Ca3 H6 Mn O14 S2, 3(H2 O)'
_chemical_formula_sum            'Ca3 H12 Mn O17 S2'
_chemical_formula_weight         523.40
_chemical_name_systematic
;
tricalcium manganese bis(sulfate) hexahydroxide trihydrate
;
_space_group_IT_number           190
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6c -2c'
_symmetry_space_group_name_H-M   'P -6 2 c'
_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                120.00
_cell_formula_units_Z            2
_cell_length_a                   8.5405(5)
_cell_length_b                   8.5405(5)
_cell_length_c                   10.8094(9)
_cell_measurement_reflns_used    1145
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.95
_cell_measurement_theta_min      2.75
_cell_volume                     682.81(8)
_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, 2008b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008b)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6018
_diffrn_reflns_theta_full        32.63
_diffrn_reflns_theta_max         32.63
_diffrn_reflns_theta_min         2.75
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.494
_exptl_absorpt_correction_T_max  0.9068
_exptl_absorpt_correction_T_min  0.8448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008a)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       euhedral
_exptl_crystal_F_000             530
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.301
_refine_ls_abs_structure_details 'Flack (1983), 305 Friedel pairs'
_refine_ls_abs_structure_Flack   0.0(9)
_refine_ls_extinction_coef       0.0142(11)
_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   1.060
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     49
_refine_ls_number_reflns         871
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0235
_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^)+(0.0113P)^2^+0.2266P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0459
_refine_ls_wR_factor_ref         0.0480
_reflns_number_gt                758
_reflns_number_total             871
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2518.cif
_cod_data_source_block           I
_cod_database_code               2230974
_cod_database_fobs_code          2230974