Self-discriminating and hierarchical assembly of racemic binaphthyl-bisbipyridines and silver ions: from metallocycles to gel nanofibers
Yabing He; Zheng Bian; Chuanqing Kang; Lianxun Gao; Chem.Commun. 47 (2011) 1589–; doi:10.1039/c0cc03192e

data_7105878
_publ_section_title
;
 Self-discriminating and hierarchical assembly of racemic
 binaphthyl-bisbipyridines and silver ions: from metallocycles to gel
 nanofibers
;
_journal_name_full               Chem.Commun.
_journal_page_first              1589
_journal_paper_doi               10.1039/c0cc03192e
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C88 H68 Ag2 F12 N8 O8 P2'
_chemical_formula_weight         1871.18
_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                89.7640(10)
_cell_angle_beta                 84.3230(10)
_cell_angle_gamma                74.2640(10)
_cell_formula_units_Z            1
_cell_length_a                   8.6460(8)
_cell_length_b                   13.9854(13)
_cell_length_c                   18.4584(17)
_cell_measurement_reflns_used    6611
_cell_measurement_temperature    185(2)
_cell_measurement_theta_max      24.71
_cell_measurement_theta_min      2.46
_cell_volume                     2137.2(3)
_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      185(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16807
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    0.582
_exptl_absorpt_correction_T_max  0.9230
_exptl_absorpt_correction_T_min  0.8093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.061
_refine_diff_density_min         -1.038
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         7519
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0693
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1883P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2194
_refine_ls_wR_factor_ref         0.2372
_reflns_number_gt                5567
_reflns_number_total             7519
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC03192E.TXT
_cod_data_source_block           (rac)-1AgPF6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/adriana/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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7105878