Triaquamanganese sulfite revisited
M. Enriqueta Díaz de Vivar; Sergio Baggio; María Teresa Garland; Ricardo Baggio; Acta Crystallographica, Section C 62 (2006) i79–i82; doi:10.1107/S0108270106028253

data_2015533
_publ_section_title
;
Triaquamanganese sulfite revisited
;
_journal_coeditor_code           BC3010
_journal_issue                   9
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              i79
_journal_page_last               i82
_journal_paper_doi               10.1107/S0108270106028253
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'Mn (S O3)(H2 O)3'
_chemical_formula_moiety         'H6 Mn O6 S'
_chemical_formula_sum            'H6 Mn O6 S'
_chemical_formula_weight         189.05
_chemical_name_systematic
;
Triaquamanganese sulfite
;
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7577(10)
_cell_length_b                   5.6319(6)
_cell_length_c                   9.5579(10)
_cell_measurement_reflns_used    2841
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.12
_cell_measurement_theta_min      3.14
_cell_volume                     525.25(10)
_computing_cell_refinement       'SAINT-NT (Bruker, 2000)'
_computing_data_collection       'SMART-NT (Bruker, 2001)'
_computing_data_reduction        SAINT-NT
_computing_molecular_graphics    'SHELXTL-NT (Bruker, 2000)'
_computing_publication_material  'SHELXTL-NT and PLATON (Spek, 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0169
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4391
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.94
_diffrn_reflns_theta_min         2.98
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.856
_exptl_absorpt_correction_T_max  0.8037
_exptl_absorpt_correction_T_min  0.6579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.294
_refine_ls_abs_structure_details 'Flack (1983), 424 Friedel pairs'
_refine_ls_abs_structure_Flack   0.45(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     99
_refine_ls_number_reflns         1190
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0199
_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^)+(0.033P)^2^+0.26P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0516
_refine_ls_wR_factor_ref         0.0520
_reflns_number_gt                1152
_reflns_number_total             1190
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bc3010.cif
_cod_depositor_comments
;
 Removing incorrectly marked comments that were interpreted as '_geom_hbond'
 loop values.

 Antanas Vaitkus,
 2017-03-07
;
_cod_original_sg_symbol_Hall     'P 2ac 2ab '
_cod_database_code               2015533