Copper and Manganese Sulfanilate Hydrates
Gunderman, B. J.; Squattrito, P. J.; Dubey, S. N.; Acta Crystallographica Section C 52 (1996) 1131–1134; doi:10.1107/S0108270195015150

data_2004842
_publ_section_title
;
 Copper and Manganese Sulfanilate Hydrates
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1131
_journal_page_last               1134
_journal_paper_doi               10.1107/S0108270195015150
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Mn (C6 H6 N1 O3 S1)2 (H2 O1)2]'
_chemical_formula_moiety         Mn(H2NC6H4SO3)2.2H2O
_chemical_formula_structural     Mn(H2NC6H4SO3)2(H2O)2
_chemical_formula_sum            'C12 H16 Mn N2 O8 S2'
_chemical_formula_weight         435.32
_chemical_name_systematic
;
manganese(II) 4-aminobenzenesulfonate dihydrate
;
_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                 94.77(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.910(3)
_cell_length_b                   7.103(3)
_cell_length_c                   18.790(2)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      18.8
_cell_measurement_theta_min      12.4
_cell_volume                     786.0(5)
_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
_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  0.022
_diffrn_reflns_av_sigmaI/netI    0.0602
_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       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            1652
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        0.50
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.107
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.889
_exptl_absorpt_correction_type   'empirical via \y scans of three reflections'
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            tan
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'flat needle'
_exptl_crystal_F_000             446.00
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.34
_refine_ls_extinction_coef       0.00000268(19)
_refine_ls_extinction_method
'Zachariasen (1968) Type II, Gaussian isotropic'
_refine_ls_goodness_of_fit_obs   1.69
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     140
_refine_ls_number_reflns         1040
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_obs          0.028
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0384
_refine_ls_wR_factor_obs         0.027
_reflns_number_observed          1040
_reflns_number_total             1498
_reflns_observed_criterion       >3\s(I)
_cod_data_source_file            bk1192.cif
_cod_data_source_block           Mn2H2O
_cod_depositor_comments
;
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 'w = 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        786.1(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C12 H16 N2 Mn O8 S2 '
_cod_database_code               2004842