Dinuclear Copper(II) Complexes of a Polybenzimidazole Ligand: Their Structures and Inductive Roles in DNA Condensation
Xianggao Meng; Liang Liu; Chunshan Zhou; Li Wang; Changlin Liu; Inorganic Chemistry 47 (2008) 6572–6574; doi:10.1021/ic800532q

data_4305551
_publ_contact_author_address
; Key Laboratory of Pesticide & Chemical Biology
  Ministry of Education
  College of Chemistry
  Central China Normal University
  Wuhan  430079
  P. R. China
;
_publ_contact_author_email       liuchl@mail.ccnu.edu.cn
_publ_contact_author_name        'Pro. Liu. Chang-lin'
_publ_section_title
;
Dinuclear Copper(II) Complexes of a Polybenzimidazole Ligand: Their
Structures and Inductive Roles in DNA Condensation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6572
_journal_page_last               6574
_journal_paper_doi               10.1021/ic800532q
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C16 H15 Cl2 Cu N5, C H4 O'
_chemical_formula_sum            'C17 H19 Cl2 Cu N5 O'
_chemical_formula_weight         443.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.0278(3)
_cell_length_b                   14.3718(3)
_cell_length_c                   18.2724(5)
_cell_measurement_reflns_used    8446
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      24.52
_cell_measurement_theta_min      2.23
_cell_volume                     3683.80(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART,(Version 5.628)2001'
_computing_data_reduction        'Bruker SAINT+,(Version 6.45)2001 '
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART Apex CCD area-detector'
_diffrn_measurement_method       '0.3\% wide \w exposures'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine focus sealed Siemens Mo tube'
_diffrn_radiation_type           'Mo k\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            40793
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    1.493
_exptl_absorpt_correction_T_max  0.8651
_exptl_absorpt_correction_T_min  0.7252
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS,(Sheldrick,1997)
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.942
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         4492
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.593
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0739P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1215
_refine_ls_wR_factor_ref         0.1286
_reflns_number_gt                2864
_reflns_number_total             4492
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800532q-file001_1.cif
_cod_data_source_block           Cu(IDB)Cl2.CH3OH
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4305551