Synthesis, crystal structure, and DNA-binding studies of different coordinate binuclear silver(i) complexes with benzimidazole open-chain ether ligands
Wu, Huilu; Zhang, Jiawen; Chen, Chengyong; Zhang, Han; Peng, Hongping; Wang, Fei; Yang, Zaihui; New J. Chem. 39 (2015) 7172–; doi:10.1039/C5NJ01684C

data_7054975
_publ_section_title
;
 Synthesis, crystal structure, and DNA-binding studies of different
 coordinate binuclear silver(i) complexes with benzimidazole open-chain
 ether ligands
;
_journal_issue                   9
_journal_name_full               'New J. Chem.'
_journal_page_first              7172
_journal_paper_doi               10.1039/C5NJ01684C
_journal_volume                  39
_journal_year                    2015
_chemical_formula_sum            'C54 H51 Ag2 N15 O16'
_chemical_formula_weight         1381.84
_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
_audit_update_record
;
2015-06-19 deposited with the CCDC.
2015-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                89.9760(10)
_cell_angle_beta                 81.0430(10)
_cell_angle_gamma                79.8740(10)
_cell_formula_units_Z            2
_cell_length_a                   11.7172(3)
_cell_length_b                   11.9846(3)
_cell_length_c                   20.1196(6)
_cell_measurement_temperature    153(2)
_cell_volume                     2746.33(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       '\w scans'
_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  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            26608
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.800
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.891
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.729
_refine_diff_density_min         -0.950
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       0.0013(3)
_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_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     786
_refine_ls_number_reflns         12444
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0390
_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^)+(0.0533P)^2^+6.7197P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1248
_reflns_number_gt                9959
_reflns_number_total             12444
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nj01684c1.cif
_cod_data_source_block           g0530
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7054975--7054977.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7054975