Formation of two (6,3) networks showing structural diversity, Borromean topology and conformational chirality in the same crystal
Zhang, Xue-Li; Guo, Cui-Ping; Yang, Qing-Yuan; Wang, Wei; Liu, Wei-Sheng; Kang, Bei-Sheng; Su, Cheng-Yong; Chemical Communications (Cambridge, United Kingdom)  (2007) 4242–4244; doi:10.1039/b709118d

data_7113217
_publ_section_title
;
 Formation of two (6,3) networks showing structural diversity,
 Borromean topology and conformational chirality in the same crystal
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   41
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              4242
_journal_page_last               4244
_journal_paper_doi               10.1039/b709118d
_journal_year                    2007
_chemical_formula_sum            'C204 H171 Ag5 F30 N24 O1.5 Sb5'
_chemical_formula_weight         4700.75
_space_group_IT_number           182
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c 2c'
_symmetry_space_group_name_H-M   'P 63 2 2'
_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                   17.9271(6)
_cell_length_b                   17.9271(6)
_cell_length_c                   37.530(3)
_cell_measurement_temperature    150(2)
_cell_volume                     10445.5(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'APEX II'
_diffrn_measurement_method       '\w 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  0.0643
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            56368
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    1.176
_exptl_absorpt_correction_T_max  0.7819
_exptl_absorpt_correction_T_min  0.6769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             4670
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_refine_diff_density_max         3.072
_refine_diff_density_min         -0.907
_refine_diff_density_rms         0.132
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    geom
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         7772
_refine_ls_number_restraints     242
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0811
_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^)+(0.0670P)^2^+76.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1836
_refine_ls_wR_factor_ref         0.1924
_reflns_number_gt                6347
_reflns_number_total             7772
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7102227
_cod_data_source_file            b709118d.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        10445.5(9)
_cod_original_sg_symbol_H-M      P6(3)22
_cod_original_formula_sum        'C204 H171 Ag5 F30 N24 O1.50 Sb5'
_cod_database_code               7113217