<i>mer</i>-(4-Aminobenzenesulfonato-κ<i>N</i>)triaqua(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')cobalt(II) chloride
Ming-Hua Huang; Li-Hua Bi; Shao-Jun Dong; Acta Crystallographica Section C 60 (2004) m30–m32; doi:10.1107/S0108270103026957

data_2013742
_publ_section_title
;<i>mer</i>-(4-Aminobenzenesulfonato-\k<i>N</i>)triaqua(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')cobalt(II)
 chloride
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m30
_journal_page_last               m32
_journal_paper_doi               10.1107/S0108270103026957
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Co (C6 H6 N O3 S) (C12 H8 N2) (H2 O)3] Cl'
_chemical_formula_moiety         'C18 H20 Co N3 O6 S 1+, Cl 1-'
_chemical_formula_sum            'C18 H20 Cl Co N3 O6 S'
_chemical_formula_weight         500.81
_chemical_name_systematic
;
mer-(4-Aminobenzenesulfonate-\kN)triaqua(1,10-phenanthroline-
\k^2^N,N')cobalt(II) chloride
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 96.548(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.0148(10)
_cell_length_b                   15.896(4)
_cell_length_c                   18.587(5)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      10.23
_cell_measurement_theta_min      5.17
_cell_volume                     2059.1(8)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS  (Siemens, 1994) '
_computing_data_reduction        'SHELXTL (Siemens, 1994) '
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '\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  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5562
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         1.69
_diffrn_standards_decay_%        8.01
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.106
_exptl_absorpt_correction_T_max  0.6871
_exptl_absorpt_correction_T_min  0.5613
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(SHELXTL; Siemens, 1994)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.09
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4060
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.09
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.02P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0731
_reflns_number_gt                2959
_reflns_number_total             4060
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bm1550.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2059.0(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2013742
_cod_database_fobs_code          2013742