Tunable Coordinative Assembly of a Disc-Like Molecule and Metal Ions: From Mirospheres to Microtubes and Microrods
Xiao, Ze-Yun; Zhao, Xin; Jiang, Xi-Kui; Li, Zhan-Ting; Chemistry of Materials 23 (2011) 1505–; doi:10.1021/cm103182e

data_4000730
_publ_section_title
;
 Tunable Coordinative Assembly of a Disc-Like Molecule and Metal Ions:
 From Mirospheres to Microtubes and Microrods
;
_journal_issue                   6
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1505
_journal_paper_doi               10.1021/cm103182e
_journal_volume                  23
_journal_year                    2011
_chemical_formula_sum            'C90 H60 Ag6 F18 N24 O24 S6'
_chemical_formula_weight         3043.20
_space_group_IT_number           146
_symmetry_cell_setting           rhombohedral
_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            3
_cell_length_a                   30.319(2)
_cell_length_b                   30.319(2)
_cell_length_c                   10.1190(10)
_cell_measurement_reflns_used    5146
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      50.537
_cell_measurement_theta_min      4.654
_cell_volume                     8055.6(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  '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  0.0506
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_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16189
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    1.304
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6875
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.882
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             4500
_exptl_crystal_size_max          0.369
_exptl_crystal_size_mid          0.317
_exptl_crystal_size_min          0.263
_refine_diff_density_max         1.016
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.138
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         7873
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.898
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0437P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0926
_reflns_number_gt                6079
_reflns_number_total             7873
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm103182e_si_002.cif
_cod_data_source_block           cd29361
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' 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 

 Adding full bibliography for 4000730.cif.
;
_cod_original_cell_volume        8055.3(11)
_cod_original_sg_symbol_H-M      R3
_cod_database_code               4000730