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_4300187
_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            'C74 H71 Cl4 N19 Ni2 O19'
_chemical_formula_weight         1789.72
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL--93
_cell_angle_alpha                90.00
_cell_angle_beta                 106.74(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.710(4)
_cell_length_b                   21.293(4)
_cell_length_c                   21.814(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    213
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      12.5
_cell_volume                     7877(3)
_computing_data_reduction        'teXsan (MSC, 1995)'
_computing_structure_refinement  'SHELXL--93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS--86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213
_diffrn_measurement_device       'Rigaku AFC5S'
_diffrn_measurement_method       'omega 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  0.071
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
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_diffrn_reflns_limit_k_min       0
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_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10753
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_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 150
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'orange red'
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_description       'irregular chunk'
_exptl_crystal_F_000             3696
_exptl_crystal_size_max          unknown
_exptl_crystal_size_mid          unknown
_exptl_crystal_size_min          unknown
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.465
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.288
_refine_ls_hydrogen_treatment    noref
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_refine_ls_number_restraints     47
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_refine_ls_restrained_S_obs      1.312
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_refine_ls_R_factor_obs          0.0706
_refine_ls_shift/esd_max         0.035
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0982P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2306
_refine_ls_wR_factor_obs         0.1694
_reflns_number_observed          4511
_reflns_number_total             10359
_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^)+(0.0982P)^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^)+(0.0982P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        7877.4(24)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               4300187