Bis{4-methyl-<i>N</i>-[(<i>Z</i>)-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazol-4-ylidene)(phenyl)methyl]anilinato-κ^2^<i>N</i>,<i>O</i>}cobalt(II)
Ma, Rong-Ming; Sun, Shao-Fa; Ng, Seik Weng; Acta Crystallographica Section E 61 (2005) m2741–m2742; doi:10.1107/S1600536805039139

data_2207602
_publ_section_title
Bis{4-methyl-<i>N</i>-[(<i>Z</i>)-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazol-4-ylidene)(phenyl)methyl]anilinato-\k^2^<i>N</i>,<i>O</i>}cobalt(II)
_journal_coeditor_code           LH6557
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2741
_journal_page_last               m2742
_journal_paper_doi               10.1107/S1600536805039139
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Co (C24 H20 N3 O1)2]'
_chemical_formula_moiety         'C48 H40 Co N6 O2'
_chemical_formula_sum            'C48 H40 Co N6 O2'
_chemical_formula_weight         791.79
_chemical_name_systematic
;
Bis{4-methyl-N-[(Z)-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-
ylidene)(phenyl)methyl]anilinato-\k^2^N,O}cobalt(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           SHELXL97
_cell_angle_alpha                106.3340(10)
_cell_angle_beta                 96.6400(10)
_cell_angle_gamma                109.9500(10)
_cell_formula_units_Z            2
_cell_length_a                   10.6785(6)
_cell_length_b                   13.3996(8)
_cell_length_c                   16.1443(9)
_cell_measurement_reflns_used    3763
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      2.2
_cell_volume                     2025.6(2)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_device_type  'Bruker SMART area-detector'
_diffrn_measurement_method       '\w and \f'
_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  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18522
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.471
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             826
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         9047
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.089
_refine_ls_R_factor_gt           0.064
_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^)+(0.0948P)^2^+0.5831P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.165
_refine_ls_wR_factor_ref         0.182
_reflns_number_gt                6469
_reflns_number_total             9047
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6557.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               2207602
_cod_database_fobs_code          2207602