Catenation of Homochiral Metal-Organic Nanocages or Nanotubes.
Wu, Xin; Xu, Zhong-Xuan; Wang, Fei; Zhang, Jian; Inorganic chemistry 55 (2016) 5095–5097; doi:10.1021/acs.inorgchem.6b00574

data_4347762
_publ_section_title
;
 Catenation of Homochiral Metal-Organic Nanocages or Nanotubes.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5095
_journal_page_last               5097
_journal_paper_doi               10.1021/acs.inorgchem.6b00574
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C162 H234 N36 O54 Zn9'
_chemical_formula_weight         4138.17
_space_group_crystal_system      trigonal
_space_group_IT_number           150
_space_group_name_Hall           'P 3 2"'
_space_group_name_H-M_alt        'P 3 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   25.64620(10)
_cell_length_b                   25.64620(10)
_cell_length_c                   25.6573(2)
_cell_measurement_reflns_used    19619
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      74.4500
_cell_measurement_theta_min      3.8300
_cell_volume                     14614.62(14)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector_area_resol_mean 10.3503
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            36304
_diffrn_reflns_point_group_measured_fraction_full 0.873
_diffrn_reflns_point_group_measured_fraction_max 0.839
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.359
_diffrn_reflns_theta_min         3.447
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.286
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.940
_exptl_crystal_description       block
_exptl_crystal_F_000             4320
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_platon_squeeze_details
;
;
_refine_diff_density_max         3.247
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.112
_refine_ls_abs_structure_details
;
 Flack x determined using 5418 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.031(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         16750
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0890
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1982P)^2^+14.7394P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2545
_refine_ls_wR_factor_ref         0.2627
_reflns_Friedel_coverage         0.592
_reflns_Friedel_fraction_full    0.727
_reflns_Friedel_fraction_max     0.671
_reflns_number_gt                15503
_reflns_number_total             16750
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b00574_si_002.cif
_cod_data_source_block           1
_cod_original_cell_volume        14614.62(16)
_cod_database_code               4347762
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.830
_shelx_estimated_absorpt_t_max   0.830
_shelx_res_checksum              91983
_shelx_hkl_checksum              81413