1,3,5-Triaroylbenzenes as Ligands: Synthesis and Characterization of Three New Coordination Polymers from the Tritopic Ligand 1,3,5-Tris(4,4‘,4‘ ‘-tricyanobenzoyl)benzene and Ag(I)X (X = OSO2CF3, BF4, or PF6)
Pigge, F. Christopher; Burgard, Michael D.; Rath, Nigam P.; Crystal Growth & Design 3 (2003) 331–; doi:10.1021/cg025614p

data_4505672
_publ_section_title
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 1,3,5-Triaroylbenzenes as Ligands:&#x2009; Synthesis and Characterization
 of Three New Coordination Polymers from the Tritopic Ligand
 1,3,5-Tris(4,4&#x2018;,4&#x2018;&#x2009;&#x2018;-tricyanobenzoyl)benzene
 and Ag(I)X (X = OSO2CF3, BF4, or PF6)
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              331
_journal_paper_doi               10.1021/cg025614p
_journal_volume                  3
_journal_year                    2003
_chemical_formula_sum            'C105 H75 Ag3 B3 F12 N9 O14'
_chemical_formula_weight         2270.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 113.896(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.5147(8)
_cell_length_b                   15.7026(6)
_cell_length_c                   28.2414(9)
_cell_measurement_reflns_used    9215
_cell_measurement_temperature    218(2)
_cell_measurement_theta_max      26.3
_cell_measurement_theta_min      2.5
_cell_volume                     10345.0(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL (sheldrick, 1999)'
_computing_publication_material  'Bruker SHELXTL (sheldrick, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      218(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            179124
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.650
_exptl_absorpt_correction_T_max  0.9621
_exptl_absorpt_correction_T_min  0.7811
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             4576
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.177
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1478
_refine_ls_number_reflns         18226
_refine_ls_number_restraints     317
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1273
_refine_ls_R_factor_gt           0.0776
_refine_ls_shift/su_max          0.131
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0841P)^2^+45.8260P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1995
_refine_ls_wR_factor_ref         0.2353
_reflns_number_gt                11036
_reflns_number_total             18226
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg025614psi20021201_075800.cif
_cod_data_source_block           cmpd5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'no' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        10344.9(6)
_cod_original_sg_symbol_H-M      P2~1~/c
_cod_database_code               4505672