Bis(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')(carbonato-κ^2^<i>O</i>,<i>O</i>')cobalt(III) trifluoromethanesulfonate
Lv, Yang-Xiao; Ling, Yun; Li, Huan; Zhang, Lei; Acta Crystallographica Section E 63 (2007) m1906–m1907; doi:10.1107/S1600536807028516

data_2214451
_publ_section_title
;Bis(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')(carbonato-\k^2^<i>O</i>,<i>O</i>')cobalt(III)
 trifluoromethanesulfonate
;
_journal_coeditor_code           XU2269
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1906
_journal_page_last               m1907
_journal_paper_doi               10.1107/S1600536807028516
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Co (C O3) (C10 H8 N2)2] (C F3 O3 S1)'
_chemical_formula_moiety         'C21 H16 Co N4 O3 +, C F3 O3 S -'
_chemical_formula_sum            'C22 H16 Co F3 N4 O6 S'
_chemical_formula_weight         580.38
_chemical_name_systematic
;
Bis(2,2'-bipyridine-\k^2^N,N')(carbonato-\k^2^O,O')cobalt(III)
trifluoromethanesulfonate
;
_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                95.668(6)
_cell_angle_beta                 94.203(5)
_cell_angle_gamma                90.046(6)
_cell_formula_units_Z            2
_cell_length_a                   7.115(3)
_cell_length_b                   11.054(5)
_cell_length_c                   14.543(6)
_cell_measurement_reflns_used    1120
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.10
_cell_measurement_theta_min      2.44
_cell_volume                     1135.1(8)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'Bruker APEXII 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  0.029
_diffrn_reflns_av_sigmaI/netI    0.080
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6004
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.8
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.922
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_correction_T_min  0.874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.57
_refine_diff_density_min         -0.53
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         3928
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.090
_refine_ls_R_factor_gt           0.053
_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^)+(0.0368P)^2^+1.2958P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.119
_refine_ls_wR_factor_ref         0.137
_reflns_number_gt                2647
_reflns_number_total             3928
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2269.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               2214451
_cod_database_fobs_code          2214451