<i>fac</i>-Tris(pyridine-2-carboxylato-κ^2^<i>N</i>,<i>O</i>)cobalt(III)
Golenia, Irina A.; Boyko, Alexander N.; Kotova, Natalia V.; Haukka, Matti; Kalibabchuk, Valentina A.; Acta Crystallographica Section E 67 (2011) m1596–m1597; doi:10.1107/S1600536811043303

data_2232341
_publ_section_title
;
 <i>fac</i>-Tris(pyridine-2-carboxylato-\k^2^<i>N</i>,<i>O</i>)cobalt(III)
;
_journal_coeditor_code           HY2479
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1596
_journal_page_last               m1597
_journal_paper_doi               10.1107/S1600536811043303
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Co (C6 H4 N O2)3]'
_chemical_formula_moiety         'C18 H12 Co N3 O6'
_chemical_formula_sum            'C18 H12 Co N3 O6'
_chemical_formula_weight         425.24
_chemical_name_systematic
;
<i>fac</i>-Tris(pyridine-2-carboxylato-\k^2^<i>N</i>,<i>O</i>)cobalt(III)
;
_space_group_IT_number           168
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6'
_symmetry_space_group_name_H-M   'P 6'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   12.8617(12)
_cell_length_b                   12.8617(12)
_cell_length_c                   6.2122(9)
_cell_measurement_reflns_used    713
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.48
_cell_measurement_theta_min      3.20
_cell_volume                     889.96(17)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans with \k offset'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            5635
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    1.006
_exptl_absorpt_correction_T_max  0.9695
_exptl_absorpt_correction_T_min  0.8001
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.048
_refine_diff_density_min         -0.594
_refine_ls_abs_structure_details 'Flack (1983), 400 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.02(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     86
_refine_ls_number_reflns         978
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0682
_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^)+(0.1316P)^2^+0.9442P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1873
_refine_ls_wR_factor_ref         0.1972
_reflns_number_gt                893
_reflns_number_total             978
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2479.cif
_cod_data_source_block           I
_cod_original_cell_volume        890.0(2)
_cod_database_code               2232341
_cod_database_fobs_code          2232341