A novel synthetic strategy for hexanuclear supramolecular architectures
Dolomanov, Oleg V; Blake, Alexander J; Champness, Neil R; Schröder, Martin; Wilson, Claire; Chemical communications (Cambridge, England)  (2003) 682–683; doi:10.1039/b300605k

data_7104031
_publ_section_title
;
 A novel synthetic strategy for hexanuclear supramolecular
 architectures
;
_journal_issue                   6
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              682
_journal_page_last               683
_journal_paper_doi               10.1039/b300605k
_journal_year                    2003
_chemical_formula_sum            'C168 H120 Ag6 F36 N36 Sb6'
_chemical_formula_weight         4704.72
_chemical_name_common
;
bis(6,6'-ethynyl-4-pyridine)2,2'-bipyridyl silver hexafluoroantimonate
;
_chemical_name_systematic
;
bis(6,6'-ethynyl-4-pyridine)2,2'-bipyridyl silver hexafluoroantimonate
;
_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   'difference Fourier'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.311(4)
_cell_angle_beta                 96.282(5)
_cell_angle_gamma                113.352(4)
_cell_formula_units_Z            1
_cell_length_a                   15.971(5)
_cell_length_b                   18.961(6)
_cell_length_c                   19.029(6)
_cell_measurement_reflns_used    3736
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.85
_cell_measurement_theta_min      2.15
_cell_volume                     4610(3)
_computing_cell_refinement       'Bruker SAINT version 6.02a (Bruker, 2000)'
_computing_data_collection       'Bruker SMART version 5.624 (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT; Bruker SHELXTL (Bruker, 1997)'
_computing_molecular_graphics    'OLEX (Oleg V. Dolomanov, 2002)'
_computing_publication_material  'SHELXL-97; PLATON (Spek, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART1000 CCD area detector'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.109
_diffrn_reflns_av_sigmaI/netI    0.169
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            41278
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.23
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.580
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_description       column
_exptl_crystal_F_000             2292
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.17
_refine_diff_density_min         -1.56
_refine_diff_density_rms         0.23
_refine_ls_extinction_coef       0.00120(18)
_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   1.198
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1141
_refine_ls_number_reflns         16122
_refine_ls_number_restraints     321
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.1856
_refine_ls_R_factor_gt           0.0779
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[\s^2^(Fo^2^)+(0.0873P)^2^] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1806
_refine_ls_wR_factor_ref         0.2485
_reflns_number_gt                7531
_reflns_number_total             16122
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b300605k.txt
_cod_data_source_block           Compound_3(AGSBL6)
_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 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geometrically placed' was
changed to 'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7104031