Extended 36 and 63 arrays of capsule motifs using ligand tris{4-(3-pyridyl)phenylester}cyclotriguaiacylene
Ronson, Tanya K.; Hardie, Michaele J.; CrystEngComm 10 (2008) 1731–; doi:10.1039/b810090j

data_7202316
_publ_section_title
;
 Extended 36 and 63 arrays of capsule motifs using ligand
 tris{4-(3-pyridyl)phenylester}cyclotriguaiacylene
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              1731
_journal_paper_doi               10.1039/b810090j
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C126 H99 Ag3 As2 Cl F12 N9 O18'
_chemical_formula_weight         2764.04
_chemical_name_common
;
tris(acetonitrile)chlorobis(tris(4-(3-
pyridyl)phenylester)cyclotriguaiacylene)-trisilver(i) hexafluoroarsenate
;
_chemical_name_systematic
;
tris(acetonitrile)chlorobis(tris{4-(3-pyridyl)phenylester)cyclotriguaiacylene)-
trisilver(I) hexafluoroarsenate
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_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                120.00
_cell_formula_units_Z            2
_cell_length_a                   15.7496(2)
_cell_length_b                   15.7496(2)
_cell_length_c                   35.0891(11)
_cell_measurement_temperature    150(2)
_cell_volume                     7537.8(3)
_computing_cell_refinement       'Bruker Apex 2'
_computing_data_collection       'Bruker Apex 2'
_computing_data_reduction        'Bruker Apex 2'
_computing_molecular_graphics    'X-Seed (Barbour)'
_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 X8 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  0.0862
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            85656
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    0.910
_exptl_absorpt_correction_T_max  0.8756
_exptl_absorpt_correction_T_min  0.7720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2788
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.059
_refine_diff_density_min         -1.109
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3336
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.1204
_refine_ls_R_factor_gt           0.0959
_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^)+(0.1587P)^2^+28.8828P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2630
_refine_ls_wR_factor_ref         0.2816
_reflns_number_gt                2570
_reflns_number_total             3336
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b810090j.txt
_cod_data_source_block           c_3:
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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 
;
_cod_original_cell_volume        7537.7(3)
_cod_original_sg_symbol_H-M      P6(3)/m
_cod_database_code               7202316