Bis{5-methyl-2-phenyl-4-[(3-tolylamino-κ<i>N</i>)phenylmethylene]-1<i>H</i>-pyrazol-3(4<i>H</i>)-onato-κ<i>O</i>}cobalt(II)
Bao, Feng; Jiao, Yuan-Hong; Ng, Seik Weng; Acta Crystallographica Section E 62 (2006) m558–m559; doi:10.1107/S1600536806005186

data_2208460
_publ_section_title
Bis{5-methyl-2-phenyl-4-[(3-tolylamino-\k<i>N</i>)phenylmethylene]-1<i>H</i>-pyrazol-3(4<i>H</i>)-onato-\k<i>O</i>}cobalt(II)
_journal_coeditor_code           XU2004
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m558
_journal_page_last               m559
_journal_paper_doi               10.1107/S1600536806005186
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Co (C24 H20 N2 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{5-methyl-2-phenyl-4-[(3-tolylamino-\kN)phenylmethylene]-1H-pyrazol-3(4H)-
onato-\kO}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           SHELXL-97
_cell_angle_alpha                99.8640(10)
_cell_angle_beta                 94.4220(10)
_cell_angle_gamma                105.5540(10)
_cell_formula_units_Z            2
_cell_length_a                   10.0829(5)
_cell_length_b                   12.2184(7)
_cell_length_c                   17.8570(10)
_cell_measurement_reflns_used    3856
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      20.4
_cell_measurement_theta_min      2.3
_cell_volume                     2070.4(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 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Bruker APEX 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  0.075
_diffrn_reflns_av_sigmaI/netI    0.093
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24322
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.2
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.461
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             826
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.88
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         9382
_refine_ls_number_restraints     288
_refine_ls_restrained_S_all      0.94
_refine_ls_R_factor_all          0.106
_refine_ls_R_factor_gt           0.058
_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^)+(0.0724P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.130
_refine_ls_wR_factor_ref         0.155
_reflns_number_gt                5098
_reflns_number_total             9382
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2004.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               2208460