Redetermination of ruizite, Ca~2~Mn^3+^~2~[Si~4~O~11~(OH)~2~](OH)~2~·2H~2~O
Fendrich, Kim V.; Downs, Robert T.; Origlieri, Marcus J.; Acta Crystallographica Section E 72 (2016) 959–963; doi:10.1107/S2056989016009129

data_2241717
_publ_section_title
;
 Redetermination of ruizite,
 Ca~2~Mn^3+^~2~[Si~4~O~11~(OH)~2~](OH)~2~&#x00B7;2H~2~O
;
_journal_coeditor_code           WM5291
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              959
_journal_page_last               963
_journal_paper_doi               10.1107/S2056989016009129
_journal_volume                  72
_journal_year                    2016
_chemical_formula_sum            'Ca2 H8 Mn2 O17 Si4'
_chemical_formula_weight         582.46
_chemical_name_common            Ruizite
_chemical_name_systematic
;
Dicalcium
dimanganese(III) tetrasilicate tetrahydroxide dihydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 91.433(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.0360(3)
_cell_length_b                   6.1683(2)
_cell_length_c                   11.9601(4)
_cell_measurement_reflns_used    1284
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      63.057
_cell_measurement_theta_min      7.989
_cell_volume                     666.41(4)
_computing_cell_refinement
;
SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT (Bruker, 2004)
;
_computing_molecular_graphics
;
<i>XtalDraw</i> (Downs & Hall-Wallace, 2003)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL-2014/7 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.602
_diffrn_reflns_theta_min         4.000
_exptl_absorpt_coefficient_mu    3.126
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2004)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.903
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.528
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.18(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2038
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0300
_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^)+(0.0243P)^2^+0.6718P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0653
_reflns_number_gt                1732
_reflns_number_total             2038
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5291sup1.cif
_cod_data_source_block           I
_cod_database_code               2241717
_shelx_estimated_absorpt_t_min   0.835
_shelx_estimated_absorpt_t_max   0.885
_shelx_hkl_checksum              31094
_shelx_res_checksum              78795
_cod_database_fobs_code 2241717