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_4324010
_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            'C19 H22 Br2 Cu N4 O2'
_chemical_formula_weight         561.77
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                87.476(4)
_cell_angle_beta                 89.093(4)
_cell_angle_gamma                68.673(3)
_cell_formula_units_Z            2
_cell_length_a                   7.3120(11)
_cell_length_b                   9.9460(15)
_cell_length_c                   15.189(2)
_cell_measurement_reflns_used    2678
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      25.42
_cell_measurement_theta_min      2.20
_cell_volume                     1028.0(3)
_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  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4499
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.34
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.972
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.579
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_description       plate
_exptl_crystal_F_000             558
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.798
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.153
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3254
_refine_ls_number_restraints     0
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_refine_ls_restrained_S_obs      1.153
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_obs          0.0514
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0286P)^2^+6.3771P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1184
_refine_ls_wR_factor_obs         0.1084
_reflns_number_observed          2829
_reflns_number_total             3254
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic960777m_5.cif
_cod_data_source_block           complex-E
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0286P)^2^+6.3771P] 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^)+(0.0286P)^2^+6.3771P] 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               4324010