A Novel Supramolecular Assembly Constructed by Cu/imidazole Complex with 1,2-Alternatep-Sulfonatothiacalix[4]arene
Guo, Dong-Sheng; Liu, Yu; Crystal Growth & Design 7 (2007) 1038–; doi:10.1021/cg0700014

data_4504194
_publ_section_title
;
 A Novel Supramolecular Assembly Constructed by Cu/imidazole Complex with
 1,2-Alternatep-Sulfonatothiacalix[4]arene
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1038
_journal_paper_doi               10.1021/cg0700014
_journal_volume                  7
_journal_year                    2007
_chemical_formula_sum            'C60 H78 Cu4 N24 O27 S8'
_chemical_formula_weight         2078.10
_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                110.958(5)
_cell_angle_beta                 94.824(5)
_cell_angle_gamma                93.252(6)
_cell_formula_units_Z            1
_cell_length_a                   11.426(4)
_cell_length_b                   13.704(4)
_cell_length_c                   14.625(5)
_cell_measurement_reflns_used    1007
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      3.26
_cell_volume                     2121.6(12)
_computing_cell_refinement       'bruker smart'
_computing_data_collection       'bruker smart'
_computing_data_reduction        'bruker saint'
_computing_molecular_graphics    'bruker shelxtl'
_computing_publication_material  'bruker shelxtl'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'ccd area detector'
_diffrn_measurement_method       'phi and omega scan'
_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  0.0402
_diffrn_reflns_av_sigmaI/netI    0.1063
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12187
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    1.276
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.820403
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1066
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         8576
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1348
_refine_ls_R_factor_gt           0.0633
_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^)+(0.0833P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1403
_refine_ls_wR_factor_ref         0.1741
_reflns_number_gt                4822
_reflns_number_total             8576
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0700014si20070102_021133.cif
_cod_data_source_block           031203a
_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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' 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        2121.6(11)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               4504194