Discrete Chiral Single-Crystal Microtubes Assembled with Honeycomb Coordination Networks Showing Structural Diversity and Borromean Topology in One Single Crystal
Zhang, Xue-Li; Guo, Cui-Ping; Yang, Qing-Yuan; Lu, Tong-Bu; Tong, Ye-Xiang; Su, Cheng-Yong; Chemistry of Materials 19 (2007) 4630–; doi:10.1021/cm071767u

data_4001448
_publ_section_title
;
 Discrete Chiral Single-Crystal Microtubes Assembled with Honeycomb
 Coordination Networks Showing Structural Diversity and Borromean Topology
 in One Single Crystal
;
_journal_issue                   19
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4630
_journal_paper_doi               10.1021/cm071767u
_journal_volume                  19
_journal_year                    2007
_chemical_formula_sum            'C221 H192 Ag5 Cl0 F15 N24 O15 S5'
_chemical_formula_weight         4408.64
_chemical_name_systematic
; 
 ? 
;
_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                   17.9391(3)
_cell_length_b                   17.9391(3)
_cell_length_c                   38.4446(13)
_cell_measurement_reflns_used    4584
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      62.0893
_cell_measurement_theta_min      2.8411
_cell_volume                     10714.4(4)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.0855
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Gemini S Ultra'
_diffrn_measurement_method       '\w and \p scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0604
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            30788
_diffrn_reflns_theta_full        62.23
_diffrn_reflns_theta_max         62.23
_diffrn_reflns_theta_min         4.93
_exptl_absorpt_coefficient_mu    4.704
_exptl_absorpt_correction_T_max  0.5195
_exptl_absorpt_correction_T_min  0.3740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             4512
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.583
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    geom
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         5570
_refine_ls_number_restraints     679
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1121
_refine_ls_R_factor_gt           0.0678
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0340P)^2^+22.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1449
_refine_ls_wR_factor_ref         0.1587
_reflns_number_gt                2576
_reflns_number_total             5570
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm071767u-file001.cif
_cod_data_source_block           delta-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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 
;
_cod_original_sg_symbol_H-M      P6(3)22
_cod_database_code               4001448