Nature of the Reactants and Influence of Water on the Supramolecular Assembly
Xiaobai Wang; Jagadese J. Vittal; Inorganic Chemistry 42 (2003) 5135–5142; doi:10.1021/ic0344970

data_4314112
_publ_contact_author
; 
     Dr. Jagadese J. Vittal
     Department of Chemistry
     National University of Singapore
     3 Science Drive 3
     SINGAPORE 173543
;
_publ_contact_author_email       chmjjv@nus.edu.sg
_publ_contact_author_fax         '(65) 6779 1691'
_publ_contact_author_phone       '(65) 6874 2975'
_publ_section_title
;
 Nature of the Reactants and Influence of Water on the Supramolecular
 Assembly
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5135
_journal_page_last               5142
_journal_paper_doi               10.1021/ic0344970
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C48 H66 Cl6 Cu6 N12 O45'
_chemical_formula_weight         2125.07
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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            6
_cell_length_a                   13.7507(7)
_cell_length_b                   13.7507(7)
_cell_length_c                   74.763(6)
_cell_measurement_reflns_used    3148
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      21.2
_cell_measurement_theta_min      2.50
_cell_volume                     12242.4(13)
_computing_cell_refinement       'Bruker AXS, SAINT'
_computing_data_collection       'Bruker AXS, SMART'
_computing_data_reduction        'Bruker AXS, SAINT'
_computing_molecular_graphics    'Bruker AXS, SHELXTL'
_computing_publication_material  'Bruker AXS, SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_method       '\w 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  0.0570
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_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       80
_diffrn_reflns_limit_l_min       -78
_diffrn_reflns_number            18477
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    1.835
_exptl_absorpt_correction_T_max  0.8523
_exptl_absorpt_correction_T_min  0.4552
_exptl_absorpt_correction_type   'sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plate, cut'
_exptl_crystal_F_000             6444
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.735
_refine_diff_density_min         -1.707
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         3575
_refine_ls_number_restraints     240
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.1149
_refine_ls_R_factor_gt           0.0873
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1820P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2548
_refine_ls_wR_factor_ref         0.2719
_reflns_number_gt                2332
_reflns_number_total             3575
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0344970si20030512_020416_3.cif
_cod_data_source_block           Compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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        12242.5(13)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4314112