Bis(4-benzoyl-3-methyl-1-phenyl-1<i>H</i>-pyrazol-5-olato-κ^2^<i>O</i>,<i>O</i>')bis(ethanol-κ<i>O</i>)cobalt(II)
Idemudia, Omoruyi G.; Hosten, Eric C.; Acta Crystallographica Section E 68 (2012) m1107–m1108; doi:10.1107/S1600536812032837

data_2235808
_publ_section_title
;
 Bis(4-benzoyl-3-methyl-1-phenyl-1<i>H</i>-pyrazol-5-olato-\k^2^<i>O</i>,<i>O</i>')bis(ethanol-\k<i>O</i>)cobalt(II)
;
_journal_coeditor_code           GG2088
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1107
_journal_page_last               m1108
_journal_paper_doi               10.1107/S1600536812032837
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Co (C17 H13 N2 O2)2 (C2 H6 O)2]'
_chemical_formula_moiety         'C38 H38 Co N4 O6'
_chemical_formula_sum            'C38 H38 Co N4 O6'
_chemical_formula_weight         705.65
_chemical_melting_point          219
_chemical_name_common            'Uyi C24'
_chemical_name_systematic
;
Bis(4-benzoyl-3-methyl-1-phenyl-1<i>H</i>-pyrazol-5-olato-
\k^2^<i>O</i>,<i>O</i>')bis(ethanol-\k<i>O</i>)cobalt(II)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                89.2050(10)
_cell_angle_beta                 87.6780(10)
_cell_angle_gamma                76.9970(10)
_cell_formula_units_Z            2
_cell_length_a                   11.0484(3)
_cell_length_b                   11.2282(3)
_cell_length_c                   14.8425(4)
_cell_measurement_reflns_used    108
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      31.5149
_cell_measurement_theta_min      3.8265
_cell_volume                     1792.56(8)
_computing_cell_refinement       'SAINT (Bruker, 2010)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2010)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'PLATON (Spek, 2009) and publCIF (Westrip, 2010)'
_computing_structure_refinement
;SHELXL97 (Sheldrick, 2008) and
<i>SHELXLE</i> (H\"ubschle <i>et al.</i>, 2011)
;
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0152
_diffrn_reflns_av_sigmaI/netI    0.0146
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32307
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    0.529
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             738
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.473
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         8869
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0344
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0422P)^2^+0.9543P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0950
_reflns_number_gt                7482
_reflns_number_total             8869
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg2088.cif
_cod_data_source_block           I
_cod_database_code               2235808
_cod_database_fobs_code          2235808