Structural Trends in First-Row Transition-Metal Bis(benzimidazole) Complexes
Pramatha Payra; Huichang Zhang; Wai Him Kwok; Maosheng Duan; Judith Gallucci; Michael K. Chan; Inorganic Chemistry 39 (2000) 1076–1080; doi:10.1021/ic991075a

data_4300186
_publ_contact_author_address
;Departments of Chemistry and Biochemistry
The Ohio State University
100 West 18th Avenue
Columbus, OH 43210
;
_publ_contact_author_email       chan@chemistry.ohio-state.edu
_publ_contact_author_fax         614-292-6773
_publ_contact_author_name        'Michael K. Chan'
_publ_contact_author_phone       614-292-8375
_publ_section_title
;
Structural Trends in First-Row Transition-Metal Bis(benzimidazole)
Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1076
_journal_page_last               1080
_journal_paper_doi               10.1021/ic991075a
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C33 H34 Cl2 Co N6 O3'
_chemical_formula_weight         692.49
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL--93
_cell_angle_alpha                110.44(1)
_cell_angle_beta                 92.03(1)
_cell_angle_gamma                110.260(9)
_cell_formula_units_Z            2
_cell_length_a                   10.553(1)
_cell_length_b                   11.193(2)
_cell_length_c                   15.510(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    223
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      12.5
_cell_volume                     1584.8(4)
_computing_data_reduction        'teXsan (MSC, 1995)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223
_diffrn_measurement_device       'Rigaku AFC5S'
_diffrn_measurement_method       'omega--two theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 150
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    0.755
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.946
_exptl_absorpt_correction_type   'empirical psi scans'
_exptl_crystal_colour            orange--red
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_description       'rod-like habit'
_exptl_crystal_F_000             718
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.827
_refine_diff_density_min         -0.499
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.413
_refine_ls_hydrogen_treatment    noref
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_refine_ls_number_reflns         7319
_refine_ls_number_restraints     0
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_refine_ls_restrained_S_obs      1.413
_refine_ls_R_factor_all          0.1101
_refine_ls_R_factor_obs          0.0511
_refine_ls_shift/esd_max         -0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0580P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1598
_refine_ls_wR_factor_obs         0.1308
_reflns_number_observed          4835
_reflns_number_total             7330
_reflns_observed_criterion       >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0580P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w=1/[\s^2^(Fo^2^)+(0.0580P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4300186