Synthesis and Characterization of the Dimethyl-Substituted Bisbenzimidazole Ligand and Its Manganese Complex
Wai Him Kwok; Huichang Zhang; Pramatha Payra; Maosheng Duan; Shao-ching Hung; Dean H. Johnston; Judith Gallucci; Ewa Skrzypczak-Jankun; Michael K. Chan; Inorganic Chemistry 39 (2000) 2367–2376; doi:10.1021/ic991322a

data_4320980
_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
;
 Synthesis and Characterization of the Dimethyl-Substituted
 Bisbenzimidazole Ligand and Its Manganese Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2367
_journal_page_last               2376
_journal_paper_doi               10.1021/ic991322a
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C30 H24 Cl2 N6 O8'
_chemical_formula_weight         667.45
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL--93
_cell_angle_alpha                90.00
_cell_angle_beta                 100.147(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7086(2)
_cell_length_b                   28.8382(7)
_cell_length_c                   11.9403(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2951.79(12)
_computing_data_reduction        'SAINT v. 5.0, Bruker Analytic X-ray Systems'
_computing_structure_refinement  'SHELXL--93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS--86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Bruker SMART CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.056
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            18805
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    0.284
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.797
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.50
_exptl_crystal_description       plate
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.010
_refine_diff_density_min         -0.918
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.039
_refine_ls_goodness_of_fit_obs   1.190
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         6703
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_restrained_S_obs      1.190
_refine_ls_R_factor_all          0.1686
_refine_ls_R_factor_obs          0.0971
_refine_ls_shift/esd_max         -0.026
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0841P)^2^+7.8966P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2577
_refine_ls_wR_factor_obs         0.2156
_reflns_number_observed          3768
_reflns_number_total             6743
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic991322a_1.cif
_cod_data_source_block           '[H~2~(Me~2~BBZ)](ClO~4~)~2~'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0841P)^2^+7.8966P] 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^)+(0.0841P)^2^+7.8966P] 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        2951.8(1)
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_database_code               4320980