Bis{1-[4-(benzyloxy)phenyl]-4,4,4-trifluorobutane-1,3-dionato(1{-})}dipyridinecobalt(II)
Fan, Ling; Chen, Yongzhou; Wei, Xianhong; Yin, Guodong; Acta Crystallographica Section E 67 (2011) m1606–; doi:10.1107/S1600536811043157

data_2232212
_publ_section_title
;
 Bis{1-[4-(benzyloxy)phenyl]-4,4,4-trifluorobutane-1,3-dionato(1{-})}dipyridinecobalt(II)
;
_journal_coeditor_code           CV5178
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1606
_journal_paper_doi               10.1107/S1600536811043157
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Co (C17 H12 F3 O3)2 (C5 H5 N)2]'
_chemical_formula_moiety         'C44 H34 Co F6 N2 O6'
_chemical_formula_sum            'C44 H34 Co F6 N2 O6'
_chemical_formula_weight         859.66
_chemical_name_systematic
;
Bis{1-[4-(benzyloxy)phenyl]-4,4,4-trifluorobutane-1,3-
dionato(1-)}dipyridinecobalt(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.3330(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.5435(11)
_cell_length_b                   10.7359(7)
_cell_length_c                   23.0706(14)
_cell_measurement_reflns_used    3520
_cell_measurement_temperature    293
_cell_measurement_theta_max      21.51
_cell_measurement_theta_min      2.29
_cell_volume                     3911.5(4)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART APEX CCD 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  0.0511
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            21577
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    0.520
_exptl_absorpt_correction_T_max  0.9695
_exptl_absorpt_correction_T_min  0.9032
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1764
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.397
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         4453
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0783P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1322
_refine_ls_wR_factor_ref         0.1510
_reflns_number_gt                2849
_reflns_number_total             4453
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv5178.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2232212
_cod_database_fobs_code          2232212