A Route to Bis(benzimidazole) Ligands with Built-In Asymmetry: Potential Models of Protein Binding Sites Having Histidines of Different Basicity
Craig J. Matthews; Troy A. Leese; William Clegg; Mark R. J. Elsegood; Lynne Horsburgh; Joyce C. Lockhart; Inorganic Chemistry 35 (1996) 7563–7571; doi:10.1021/ic960777m

data_4324011
_publ_section_title
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 A Route to Bis(benzimidazole) Ligands with Built-In Asymmetry: Potential
 Models of Protein Binding Sites Having Histidines of Different Basicity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7563
_journal_page_last               7571
_journal_paper_doi               10.1021/ic960777m
_journal_volume                  35
_journal_year                    1996
_chemical_formula_sum            'C16 H13 Br2 Cu N3 O S'
_chemical_formula_weight         518.71
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   'geom except H3 coords refined'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   'all non-H found by Direct Methods'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 98.318(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3130(9)
_cell_length_b                   15.861(2)
_cell_length_c                   14.846(2)
_cell_measurement_reflns_used    5644
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      1.89
_cell_volume                     1703.9(4)
_computing_cell_refinement       'local programs'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      160(2)
_diffrn_measurement_device       'Siemens SMART CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9182
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.102
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.416
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.022
_exptl_crystal_description       'long plate'
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.738
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       0.0005(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.192
_refine_ls_goodness_of_fit_obs   1.187
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         3408
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.196
_refine_ls_restrained_S_obs      1.187
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_obs          0.0386
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0197P)^2^+4.1374P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0826
_refine_ls_wR_factor_obs         0.0752
_reflns_number_observed          2906
_reflns_number_total             3411
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic960777m_6.cif
_cod_data_source_block           complex-F
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0197P)^2^+4.1374P] 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^)+(0.0197P)^2^+4.1374P] 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        1704.0(4)
_cod_database_code               4324011