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_4320981
_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 H22 Cl2 Mn N6'
_chemical_formula_weight         592.38
_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                67.527(1)
_cell_angle_beta                 87.063(1)
_cell_angle_gamma                83.148(1)
_cell_formula_units_Z            2
_cell_length_a                   8.1128(3)
_cell_length_b                   13.3182(6)
_cell_length_c                   14.3727(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1424.73(10)
_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  0.049
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16307
_diffrn_reflns_theta_max         29.80
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    0.680
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            orange--red
_exptl_crystal_density_diffrn    1.38
_exptl_crystal_description       plate
_exptl_crystal_F_000             606
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.231
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.899
_refine_ls_goodness_of_fit_obs   1.097
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         7289
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.907
_refine_ls_restrained_S_obs      1.097
_refine_ls_R_factor_all          0.1283
_refine_ls_R_factor_obs          0.0515
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0511P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1203
_refine_ls_wR_factor_obs         0.1007
_reflns_number_observed          3638
_reflns_number_total             7290
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic991322a_2.cif
_cod_data_source_block           '[Mn(Me~2~BBZ)Cl]Cl'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0511P)^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^)+(0.0511P)^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        1424.7(1)
_cod_database_code               4320981