Chloro[<i>N,N</i>'-<i>o</i>-phenylenebis(pyridine-2-carboxamido)]cobalt(III) chloroform disolvate
John M. Rowland; Marilyn M. Olmstead; Pradip K. Mascharak; Acta Crystallographica Section E 57 (2001) m368–m370; doi:10.1107/S160053680101193X

data_2200432
_publ_contact_author             'Marilyn M. Olmstead'
_publ_section_title
;
 Chloro[<i>N,N</i>'-<i>o</i>-phenylenebis(pyridine-2-carboxamido)]cobalt(III)
 chloroform disolvate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m368
_journal_page_last               m370
_journal_paper_doi               10.1107/S160053680101193X
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C23 H17 Cl Co N5 O2,2 C H Cl3 '
_chemical_formula_sum            'C25 H19 Cl7 Co N5 O2'
_chemical_formula_weight         728.53
_chemical_name_common            '[Co(bpb)(Cl)(pyridine)]^.^2CHCl~3~'
_chemical_name_systematic
;
 (chloroN,N'-bis(2'-pyridinecarboxamido)pyridinecobalt(III)
 2-chloroform solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.08(6)
_cell_angle_beta                 90.12(5)
_cell_angle_gamma                107.44(5)
_cell_formula_units_Z            2
_cell_length_a                   8.374(5)
_cell_length_b                   12.762(10)
_cell_length_c                   14.381(9)
_cell_measurement_reflns_used    45
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      8
_cell_volume                     1450.1(18)
_computing_cell_refinement       P3/P4-PC
_computing_data_collection       'P3/P4-PC (Siemens, 1991)'
_computing_data_reduction        'XDISK (Siemens, 1991)'
_computing_molecular_graphics    'SHELXTL XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full .987
_diffrn_measured_fraction_theta_max .987
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       2\q-\w
_diffrn_radiation_monochromator  'nickel filter'
_diffrn_radiation_source         'Siemens rotating-anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  .075
_diffrn_reflns_av_sigmaI/netI    .093
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3802
_diffrn_reflns_theta_full        56.66
_diffrn_reflns_theta_max         56.66
_diffrn_reflns_theta_min         3.11
_diffrn_standards_decay_%        <2.0
_diffrn_standards_interval_count 198
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    10.87
_exptl_absorpt_correction_T_max  .899
_exptl_absorpt_correction_T_min  .070
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(XABS2, Parkin et al., 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             732
_exptl_crystal_size_max          .52
_exptl_crystal_size_mid          .16
_exptl_crystal_size_min          .01
_refine_diff_density_max         1.090
_refine_diff_density_min         -1.006
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         3802
_refine_ls_number_restraints     180
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          .1529
_refine_ls_R_factor_gt           .0993
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1923P)^2^+3.7422P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .2988
_reflns_number_gt                2389
_reflns_number_total             3802
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6099.cif
_cod_data_source_block           I
_cod_original_cell_volume        1450.1(17)
_cod_database_code               2200432
_cod_database_fobs_code          2200432