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_7202317
_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            'C128 H102 Ag3 Cl3 N10 O26'
_chemical_formula_weight         2626.16
_chemical_name_common
;
tris(acetonitrile)chlorobis(tris(4-(3-
pyridyl)phenylester)cyclotriguaiacylene)-trisilver(i) perchlorate
acetonitrile clathrate
;
_chemical_name_systematic
;
tris(acetonitrile)chlorobis(tris{4-(3-pyridyl)phenylester)cyclotriguaiacylene)-
trisilver(I) perchlorate acetonitrile clathrate
;
_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                   16.2470(6)
_cell_length_b                   16.2470(6)
_cell_length_c                   34.382(3)
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.57
_cell_measurement_theta_min      2.58
_cell_volume                     7859.7(8)
_computing_cell_refinement       'Bruker APEX 2'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker APEX 2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0710
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            92000
_diffrn_reflns_theta_full        26.04
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    0.481
_exptl_absorpt_correction_T_max  0.9490
_exptl_absorpt_correction_T_min  0.8692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2680
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.466
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         5245
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.1031
_refine_ls_R_factor_gt           0.0641
_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^)+(0.1126P)^2^+2.6363P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1805
_refine_ls_wR_factor_ref         0.1986
_reflns_number_gt                3614
_reflns_number_total             5245
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b810090j.txt
_cod_data_source_block           c_4:
_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        7859.8(7)
_cod_original_sg_symbol_H-M      P6(3)/m
_cod_database_code               7202317