[2'-(5-Chloro-2-oxidobenzylidene)benzenesulfonohydrazide-κ^2^<i>N</i>,<i>O</i>][2'-(2-oxidobenzylidene)benzenesulfonohydrazide-κ^2^<i>N</i>,<i>O</i>]copper(II)
Ali, Hapipah M.; Yusnita, Juahir; Rizal, Mohd. Razali; Ng, Seik Weng; Acta Crystallographica Section E 63 (2007) m2937–m2937; doi:10.1107/S1600536807055663

data_2216486
_publ_section_title
'[2'-(5-Chloro-2-oxidobenzylidene)benzenesulfonohydrazide-\k^2^<i>N</i>,<i>O</i>][2'-(2-oxidobenzylidene)benzenesulfonohydrazide-\k^2^<i>N</i>,<i>O</i>]copper(II)'
_journal_coeditor_code           HB2629
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2937
_journal_page_last               m2937
_journal_paper_doi               10.1107/S1600536807055663
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C13 H10 Cl N2 O3 S) (C13 H11 N2 O3 S)]'
_chemical_formula_moiety         'C26 H21 Cl Cu N4 O6 S2'
_chemical_formula_sum            'C26 H21 Cl Cu N4 O6 S2'
_chemical_formula_weight         648.61
_chemical_name_systematic
;
[2'-(5-Chloro-2-oxidobenzylidene)benzenesulfonohydrazide-
\k^2^<i>N</i>,<i>O</i>][2'-(2-oxidobenzylidene)benzenesulfonohydrazide-
\k^2^<i>N</i>,<i>O</i>)]copper(II)
;
_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                104.3930(10)
_cell_angle_beta                 111.0910(10)
_cell_angle_gamma                104.6350(10)
_cell_formula_units_Z            1
_cell_length_a                   7.9801(2)
_cell_length_b                   9.9993(2)
_cell_length_c                   10.0823(2)
_cell_measurement_reflns_used    4328
_cell_measurement_temperature    106(2)
_cell_measurement_theta_max      31.7
_cell_measurement_theta_min      2.3
_cell_volume                     672.96(3)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      106(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'medium-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0157
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6161
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.116
_exptl_absorpt_correction_T_max  0.800
_exptl_absorpt_correction_T_min  0.621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Gold
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Irregular block'
_exptl_crystal_F_000             331
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.368
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3026
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.197
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0623P)^2^+0.3245P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1143
_reflns_number_gt                2769
_reflns_number_total             3026
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2629.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               2216486
_cod_database_fobs_code          2216486