Bis{2'-[(5-chloro-1<i>H</i>-3-indolyl)methylene]-2-(1<i>H</i>-3-indolyl)acetohydrazido-κ^2^<i>N</i>,<i>O</i>}nickel(II) dimethyl sulfoxide disolvate
Ali, Hapipah M.; Nazzatush, S. Jamaludin; Rizal, Mohd. Razali; Ng, Seik Weng; Acta Crystallographica Section E 63 (2007) m3033–m3033; doi:10.1107/S1600536807056966

data_2216789
_publ_section_title
;Bis{2'-[(5-chloro-1<i>H</i>-3-indolyl)methylene]-2-(1<i>H</i>-3-indolyl)acetohydrazido-\k^2^<i>N</i>,<i>O</i>}nickel(II)
 dimethyl sulfoxide disolvate
;
_journal_coeditor_code           SJ2417
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3033
_journal_page_last               m3033
_journal_paper_doi               10.1107/S1600536807056966
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ni (C19 H14 Cl N4 O)2], 2C2 H6 O S'
_chemical_formula_moiety         'C38 H28 Cl2 N8 Ni O2, 2C2 H6 O S'
_chemical_formula_sum            'C42 H40 Cl2 N8 Ni O4 S2'
_chemical_formula_weight         914.55
_chemical_name_systematic
;
Bis{2'-[(5-chloro-1<i>H</i>-3-indolyl)methylene]-2-(1<i>H</i>-3-
indolyl)acetohydrazido-\k^2^<i>N</i>,<i>O</i>}nickel(II) dimethyl sulfoxide
disolvate
;
_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                 102.272(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.6590(10)
_cell_length_b                   10.2190(10)
_cell_length_c                   17.585(2)
_cell_measurement_reflns_used    1360
_cell_measurement_temperature    139(2)
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      4.4
_cell_volume                     2047.3(4)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_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      139(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD 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  0.1081
_diffrn_reflns_av_sigmaI/netI    0.1883
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13220
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.79
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.761
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.887
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         4683
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.1534
_refine_ls_R_factor_gt           0.0488
_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^)+(0.0760P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1980
_reflns_number_gt                2216
_reflns_number_total             4683
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2417.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        2047.2(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2216789
_cod_database_fobs_code          2216789