Aqua[(benzothiazol-2-ylsulfanyl)acetato-κ<i>O</i>]bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')cadmium(II) nitrate monohydrate
Bian, He-Dong; Huang, Fu-Ping; Yu, Qing; Liang, Hong; Acta Crystallographica Section E 63 (2007) m369–m371; doi:10.1107/S1600536806055565

data_2212118
_publ_section_title
;Aqua[(benzothiazol-2-ylsulfanyl)acetato-\k<i>O</i>]bis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')cadmium(II)
 nitrate monohydrate
;
_journal_coeditor_code           CV2166
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m369
_journal_page_last               m371
_journal_paper_doi               10.1107/S1600536806055565
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Cd (C9 H6 N O2 S2) (C12 H8 N2)2 (H2 O)] N O3, H2 O'
_chemical_formula_moiety         'C33 H24 Cd N5 O3 S2 +, N O3 -, H2 O'
_chemical_formula_sum            'C33 H26 Cd N6 O7 S2'
_chemical_formula_weight         795.12
_chemical_name_systematic
;
Aqua[(benzothiazol-2-ylsulfanyl)acetato-\kO]bis(1,10-phenanthroline-
\k^2^N,N')cadmium(II) nitrate monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                61.742(2)
_cell_angle_beta                 82.225(3)
_cell_angle_gamma                89.823(3)
_cell_formula_units_Z            2
_cell_length_a                   9.545(2)
_cell_length_b                   13.733(4)
_cell_length_c                   14.150(4)
_cell_measurement_reflns_used    3522
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.129
_cell_measurement_theta_min      2.512
_cell_volume                     1614.8(7)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART 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  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8450
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.65
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.865
_exptl_absorpt_correction_T_max  0.8128
_exptl_absorpt_correction_T_min  0.7346
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.515
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         5602
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0361
_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^)+(0.0474P)^2^+0.3252P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0939
_reflns_number_gt                4439
_reflns_number_total             5602
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2166.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_database_code               2212118
_cod_database_fobs_code          2212118