Dichloro(2,5-diphenyl-3,4-di-2-pyridylcyclopenta-2,4-dienone)cobalt(II)
Aliakbar Dehno Khalaji; Mehdi Amirnasr; Jean-Claude Daran; Acta Crystallographica Section E 62 (2006) m687–m689; doi:10.1107/S1600536806007410

data_2208621
_publ_section_title
;
 Dichloro(2,5-diphenyl-3,4-di-2-pyridylcyclopenta-2,4-dienone)cobalt(II)
;
_journal_coeditor_code           HK2011
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m687
_journal_page_last               m689
_journal_paper_doi               10.1107/S1600536806007410
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Co Cl2 (C27 H18 N2 O)]'
_chemical_formula_moiety         'C27 H18 Cl2 Co N2 O'
_chemical_formula_sum            'C27 H18 Cl2 Co N2 O'
_chemical_formula_weight         516.26
_chemical_name_systematic
;
Dichloro(2,5-diphenyl-3,4-di-2-pyridylcyclopenta-2,4-dienone)cobalt(II)
;
_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                90.0
_cell_angle_beta                 101.001(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.2884(3)
_cell_length_b                   15.2580(8)
_cell_length_c                   21.5709(9)
_cell_measurement_reflns_used    8076
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      32.0
_cell_measurement_theta_min      2.9
_cell_volume                     2354.74(19)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2003)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2003)
;
_computing_data_reduction
;
CrysAlis RED
;
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2003)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 8.2632
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR'
_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  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            22412
_diffrn_reflns_theta_full        30.40
_diffrn_reflns_theta_max         30.44
_diffrn_reflns_theta_min         3.11
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.978
_exptl_absorpt_correction_T_max  0.7923
_exptl_absorpt_correction_T_min  0.7036
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       box
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.365
_exptl_crystal_size_mid          0.295
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.544
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         7176
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0380
_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^)+(0.055P)^2^+0.0498P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1063
_reflns_number_gt                5404
_reflns_number_total             7176
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2011.cif
_cod_data_source_block           I
_cod_original_cell_volume        2354.7(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2208621