An unprecedented supramolecular network with channels filled by 1D coordination polymer chains: Cocrystallization of Ag(i)-4,4′-bipyridine and Ag(i)-benzimidazole complexes
Cai, Song-Liang; Zheng, Sheng-Run; Tan, Jing-Bo; Pan, Mei; Fan, Jun; Zhang, Wei-Guang; CrystEngComm 13 (2011) 6345–; doi:10.1039/c1ce05535f

data_7206637
_publ_section_title
;
 An unprecedented supramolecular network with channels filled by 1D
 coordination polymer chains: Cocrystallization of
 Ag(i)-4,4&#x2032;-bipyridine and Ag(i)-benzimidazole complexes
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              6345
_journal_paper_doi               10.1039/c1ce05535f
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C37 H33 Ag5 N12 O14'
_chemical_formula_weight         1409.10
_chemical_name_systematic
;
?
;
_space_group_IT_number           52
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n 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            4
_cell_length_a                   17.835(4)
_cell_length_b                   12.421(3)
_cell_length_c                   19.029(4)
_cell_measurement_reflns_used    2665
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.84
_cell_measurement_theta_min      2.27
_cell_volume                     4215.5(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0602
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23652
_diffrn_reflns_theta_full        27.86
_diffrn_reflns_theta_max         27.86
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    2.366
_exptl_absorpt_correction_T_max  0.6241
_exptl_absorpt_correction_T_min  0.5371
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.220
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2744
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_refine_diff_density_max         3.854
_refine_diff_density_min         -4.625
_refine_diff_density_rms         0.544
_refine_ls_extinction_coef       0.0022(5)
_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   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         4929
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1612
_refine_ls_R_factor_gt           0.1085
_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^)+(0.2500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3256
_refine_ls_wR_factor_ref         0.3678
_reflns_number_gt                2722
_reflns_number_total             4929
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05535f.txt
_cod_data_source_block           zsrAg
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4215.3(15)
_cod_original_sg_symbol_H-M      'Pnna '
_cod_database_code               7206637