{[(5-Bromo-2-oxidophenyl)methyleneamino]methanesulfonato-κ^3^<i>O</i>,<i>N</i>,<i>O</i>'}(methanol-κ<i>O</i>)(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')cadmium(II)
Jin-Sheng Xu; Chun-Hua Zhang; Dai-Zhi Kuang; Yong-Lan Feng; Yun-Lin Peng; Acta Crystallographica Section E 63 (2007) m2250–m2250; doi:10.1107/S1600536807036811

data_2215174
_publ_section_title
{[(5-Bromo-2-oxidophenyl)methyleneamino]methanesulfonato-\k^3^<i>O</i>,<i>N</i>,<i>O</i>'}(methanol-\k<i>O</i>)(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')cadmium(II)
_journal_coeditor_code           HY2072
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2250
_journal_page_last               m2250
_journal_paper_doi               10.1107/S1600536807036811
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cd (C8 H6 Br N O4 S) (C12 H8 N2) (C H4 O)]'
_chemical_formula_moiety         'C21 H18 Br Cd N3 O5 S'
_chemical_formula_sum            'C21 H18 Br Cd N3 O5 S'
_chemical_formula_weight         616.76
_chemical_name_systematic
;
{[(5-Bromo-2-oxidophenyl)methyleneamino]methanesulfonato-
\k^3^O,N,O'}(methanol-\kO)(1,10-phenanthroline-\k^2^N,N')cadmium(II)
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.791(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.712(3)
_cell_length_b                   13.8010(10)
_cell_length_c                   8.3681(12)
_cell_measurement_reflns_used    3340
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.91
_cell_measurement_theta_min      2.20
_cell_volume                     2141.1(5)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0612
_diffrn_reflns_av_sigmaI/netI    0.0645
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11883
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    3.024
_exptl_absorpt_correction_T_max  0.585
_exptl_absorpt_correction_T_min  0.485
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.913
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.565
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4382
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0402
_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^)+(0.0445P)^2^+0.319P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.1060
_reflns_number_gt                2754
_reflns_number_total             4382
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2072.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_sg_symbol_H-M      'P 21/c'
_cod_database_code               2215174
_cod_database_fobs_code          2215174