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_2008067
_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          '[Ni (H2 O)6] (C8 H7 S O3)2'
_chemical_formula_moiety         '2 (C8 H7 S O3), H12 O6 Ni'
_chemical_formula_structural     '[Ni (H2 O)6]2+ (C8 H7 S O3 -)2'
_chemical_formula_sum            'C16 H26 Ni O12 S2'
_chemical_formula_weight         533.19
_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'
_cell_angle_alpha                90
_cell_angle_beta                 100.68(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.292(2)
_cell_length_b                   6.934(5)
_cell_length_c                   27.315(5)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296
_cell_measurement_theta_max      19.2
_cell_measurement_theta_min      16.1
_cell_volume                     1171.1(10)
_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  0.032
_diffrn_reflns_av_sigmaI/netI    0.093
_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            2454
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        -0.20
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.056
_exptl_absorpt_correction_T_max  0.810
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_type
;
empirical via \y scans of three reflections (North et al., 1968)
;
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_meas      ?
_exptl_crystal_description       slab
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.72
_refine_diff_density_min         -0.72
_refine_ls_extinction_coef       '1.85 \\times 10^-6^'
_refine_ls_extinction_method     'Type 2 Gaussian isotropic (Zachariasen, 1968)'
_refine_ls_goodness_of_fit_ref   2.27
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     143
_refine_ls_number_reflns         2045
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.081
_refine_ls_shift/su_max          0.045
_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         0.104
_reflns_number_observed          2045
_reflns_number_total             2238
_reflns_observed_criterion       'I > 0'
_cod_data_source_file            fg1487.cif
_cod_data_source_block           ni
_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        1171.0(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2008067