Hexaaquametal(II) 4-styrenesulfonates of manganese, cobalt and nickel
Melvin A. Leonard; Philip J. Squattrito; Surendra N. Dubey; Acta Crystallographica Section C 55 (1999) 35–39; doi:10.1107/S0108270198010105

data_2008065
_publ_section_title
;
 Hexaaquametal(II) 4-styrenesulfonates of manganese, cobalt and nickel
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              35
_journal_page_last               39
_journal_paper_doi               10.1107/S0108270198010105
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Mn (H2 O)6] (C8 H7 S O3)2'
_chemical_formula_moiety         '2 (C8 H7 S O3), H12 O6 Mn'
_chemical_formula_structural     '[Mn (H2 O)6]2+ (C8 H7 S O3 -)2'
_chemical_formula_sum            'C16 H26 Mn O12 S2'
_chemical_formula_weight         529.43
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 100.83(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.290(2)
_cell_length_b                   7.040(3)
_cell_length_c                   27.479(4)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    296
_cell_measurement_theta_max      15.8
_cell_measurement_theta_min      10.4
_cell_volume                     1195.1(7)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1991)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'MITHRIL (Gilmore, 1983)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Rigaku AFC-6S'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_av_sigmaI/netI    0.137
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            2517
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        -1.50
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.750
_exptl_absorpt_correction_T_max  0.848
_exptl_absorpt_correction_T_min  0.780
_exptl_absorpt_correction_type
;
empirical via \y scans of three reflections (North et al., 1968)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             550
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.66
_refine_diff_density_min         -0.59
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.48
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     142
_refine_ls_number_reflns         2101
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.083
_refine_ls_shift/su_max          0.036
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 4F~o~^2^/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.091
_reflns_number_observed          2101
_reflns_number_total             2294
_reflns_observed_criterion       'I > 0'
_cod_data_source_file            fg1487.cif
_cod_data_source_block           mn
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 29 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4F~o~^2^/\s^2^(F~o~^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F~o~^2^/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1195.1(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2008065