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_4305553
_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
'C44 H45 Cl2 Cu2 N13 O, 2(C H4 O), 2(N O3), O'
_chemical_formula_sum            'C46 H53 Cl2 Cu2 N15 O10'
_chemical_formula_weight         1174.01
_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-97
_cell_angle_alpha                70.1450(10)
_cell_angle_beta                 86.2930(10)
_cell_angle_gamma                81.4830(10)
_cell_formula_units_Z            2
_cell_length_a                   13.6420(6)
_cell_length_b                   15.0146(6)
_cell_length_c                   16.3045(7)
_cell_measurement_reflns_used    7827
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      23.49
_cell_measurement_theta_min      2.27
_cell_volume                     3106.1(2)
_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      297(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0693
_diffrn_reflns_av_sigmaI/netI    0.0683
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29442
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.830
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.963
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     692
_refine_ls_number_reflns         10724
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      0.920
_refine_ls_R_factor_all          0.1136
_refine_ls_R_factor_gt           0.0782
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1615P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2172
_refine_ls_wR_factor_ref         0.2374
_reflns_number_gt                5763
_reflns_number_total             10724
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic800532q-file001_3.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_original_cell_volume        3106.1(4)
_cod_database_code               4305553