Bis[4-hydroxy-<i>N</i>'-(4-methoxy-2-oxidobenzylidene-κ<i>O</i>^2^)benzohydrazidato-κ^2^<i>O</i>,<i>N</i>']cadmium(II) dimethyl sulfoxide disolvate
Mohd Lair, Nooraziah; Mohd Ali, Hapipah; Ng, Seik Weng; Acta Crystallographica Section E 65 (2009) m541–; doi:10.1107/S1600536809013774

data_2221838
_publ_section_title
;Bis[4-hydroxy-<i>N</i>'-(4-methoxy-2-oxidobenzylidene-\k<i>O</i>^2^)benzohydrazidato-\k^2^<i>O</i>,<i>N</i>']cadmium(II)
 dimethyl sulfoxide disolvate
;
_journal_coeditor_code           TK2421
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m541
_journal_paper_doi               10.1107/S1600536809013774
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cd (C15 H13 N2 O4)2], 2C2 H6 O S'
_chemical_formula_moiety         'C30 H26 Cd N4 O8, 2(C2 H6 O S)'
_chemical_formula_sum            'C34 H38 Cd N4 O10 S2'
_chemical_formula_weight         839.20
_chemical_name_systematic
;
Bis[4-hydroxy-<i>N</i>'-(4-methoxy-2-oxidobenzylidene-
\k<i>O</i>^2^)benzohydrazidato-\k^2^<i>O</i>,<i>N</i>']cadmium(II) dimethyl
sulfoxide disolvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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
_cell_angle_beta                 132.137(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.891(2)
_cell_length_b                   10.4390(10)
_cell_length_c                   19.8740(10)
_cell_measurement_reflns_used    638
_cell_measurement_temperature    118(2)
_cell_measurement_theta_max      18.8
_cell_measurement_theta_min      2.2
_cell_volume                     3675.5(6)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      118(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       \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  0.103
_diffrn_reflns_av_sigmaI/netI    0.112
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10208
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.507
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.31
_refine_diff_density_min         -0.90
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3243
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.103
_refine_ls_R_factor_gt           0.059
_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^)+(0.0692P)^2^+0.0136P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.131
_refine_ls_wR_factor_ref         0.153
_reflns_number_gt                2147
_reflns_number_total             3243
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2421.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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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        3675.3(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2221838
_cod_database_fobs_code          2221838