Metallo-gels and organo-gels with tripodal cyclotriveratrylene-type and 1,3,5-substituted benzene-type ligands
Westcott, Aleema; Sumby, Christopher J.; Walshaw, Richard D.; Hardie, Michaele J.; New Journal of Chemistry 33 (2009) 902–; doi:10.1039/b819352e

data_7051666
_publ_section_title
;
 Metallo-gels and organo-gels with tripodal cyclotriveratrylene-type
 and 1,3,5-substituted benzene-type ligands
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              902
_journal_paper_doi               10.1039/b819352e
_journal_volume                  33
_journal_year                    2009
_chemical_formula_sum            'C38.25 H22.5 N3.25 O6.25'
_chemical_formula_weight         627.59
_chemical_name_systematic
;
Benzene-1,3,5-tricarboxylic acid tris(8-hydroxyquinoline) ester
8-hydroxyquinoline clathrate
;
_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                66.724(3)
_cell_angle_beta                 72.538(3)
_cell_angle_gamma                71.602(3)
_cell_formula_units_Z            2
_cell_length_a                   11.2727(7)
_cell_length_b                   12.8730(7)
_cell_length_c                   12.9939(7)
_cell_measurement_temperature    150(2)
_cell_volume                     1609.99(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'XSeed (Barbour, 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 0.892
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_device_type  'Bruker X8 CCD'
_diffrn_measurement_method       'omega and phi 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  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32482
_diffrn_reflns_theta_full        33.52
_diffrn_reflns_theta_max         33.52
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.9911
_exptl_absorpt_correction_T_min  0.9745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             650
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.609
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         11284
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0739
_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^)+(0.1461P)^2^+0.6072P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2190
_refine_ls_wR_factor_ref         0.2457
_reflns_number_gt                8106
_reflns_number_total             11284
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b819352e.txt
_cod_data_source_block           complex5.(C9H6NO)0.25:
_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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C38.25 H22.50 N3.25 O6.25'
_cod_database_code               7051666