<i>trans</i>-Bis(pyridine)bis[3,3,3-trifluoro-1-(4-methoxybenzoyl)prop-1-en-2-olato]cobalt(II)
Cheng, Hua; Shi, Xiaopeng; Acta Crystallographica Section E 63 (2007) m3182–m3182; doi:10.1107/S160053680706237X

data_2216657
_publ_section_title
<i>trans</i>-Bis(pyridine)bis[3,3,3-trifluoro-1-(4-methoxybenzoyl)prop-1-en-2-olato]cobalt(II)
_journal_coeditor_code           LX2035
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3182
_journal_page_last               m3182
_journal_paper_doi               10.1107/S160053680706237X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Co (C11 H8 F3 O3)2 (C5 H5 N)2]'
_chemical_formula_moiety         'C32 H26 Co F6 N2 O6'
_chemical_formula_sum            'C32 H26 Co F6 N2 O6'
_chemical_formula_weight         707.48
_chemical_name_systematic
;
trans-Dipyridinebis[3,3,3-trifluoro-1-(4-methoxybenzoyl)prop-1-en-2-
olato]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                66.641(2)
_cell_angle_beta                 84.821(2)
_cell_angle_gamma                71.477(2)
_cell_formula_units_Z            1
_cell_length_a                   7.3199(10)
_cell_length_b                   10.2375(15)
_cell_length_c                   11.9968(17)
_cell_measurement_reflns_used    1762
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      23.79
_cell_measurement_theta_min      2.31
_cell_volume                     781.91(19)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Bruker (2001)'
_computing_publication_material  'SHELXTL (Bruker (2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART 4K CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0553
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5023
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.631
_exptl_absorpt_correction_T_max  0.9395
_exptl_absorpt_correction_T_min  0.8661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             361
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.308
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         3027
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0597P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1166
_reflns_number_gt                2326
_reflns_number_total             3027
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lx2035.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               2216657
_cod_database_fobs_code          2216657