2-D Coordination Polymers of Hexa(4-cyanophenyl)[3]-radialene and Silver(I): Anion···π-Interactions and Radialene C−H···Anion Hydrogen Bonds in the Solid-State Interactions of Hexaaryl[3]-radialenes with Anions
Hollis, Courtney A.; Hanton, Lyall R.; Morris, Jonathan C.; Sumby, Christopher J.; Crystal Growth & Design 9 (2009) 2911–; doi:10.1021/cg9002302

data_4509523
_publ_section_title
;
 2-D Coordination Polymers of Hexa(4-cyanophenyl)[3]-radialene and
 Silver(I): Anion&#x00B7;&#x00B7;&#x00B7;\p-Interactions and Radialene
 C&#x2212;H&#x00B7;&#x00B7;&#x00B7;Anion Hydrogen Bonds in the Solid-State
 Interactions of Hexaaryl[3]-radialenes with Anions
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2911
_journal_paper_doi               10.1021/cg9002302
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C50 H30 Ag Cl N8 O8'
_chemical_formula_weight         1014.14
_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                112.192(15)
_cell_angle_beta                 99.282(16)
_cell_angle_gamma                102.291(11)
_cell_formula_units_Z            2
_cell_length_a                   9.249(2)
_cell_length_b                   15.369(4)
_cell_length_c                   17.205(6)
_cell_measurement_temperature    273(2)
_cell_volume                     2132.2(11)
_computing_cell_refinement       'APEXII (Bruker, 2004)'
_computing_data_collection       'APEXII (Bruker, 2004)'
_computing_data_reduction        'APEXII (Bruker, 2004)'
_computing_molecular_graphics    'XSeed (Barbour, 2001)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            40402
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    0.605
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.900917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Using multiple and symmetry-related data measurements via the program SADABS
See R.H. Blessing, Acta Cryst (1995), A51, 33-38 
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'diamond-shaped plate'
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.501
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     665
_refine_ls_number_reflns         8360
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0924P)^2^+3.1808P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1449
_refine_ls_wR_factor_ref         0.1624
_reflns_number_gt                6533
_reflns_number_total             8360
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg9002302sup1.cif
_cod_data_source_block           {[Ag(1)](ClO4)(CH3NO2)2}n
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2132.2(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4509523