Homochiral Metal‒Organic Framework with Intrinsic Chiral Topology and Helical Channels
Wang, Fei; Fu, Hong-Ru; Zhang, Jian; Crystal Growth & Design 15 (2015) 1568–; doi:10.1021/acs.cgd.5b00209

data_4516290
_publ_section_title
;
 Homochiral Metal--Organic Framework with Intrinsic Chiral Topology and
 Helical Channels
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1568
_journal_paper_doi               10.1021/acs.cgd.5b00209
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C135 H0 N54 O6 Zn15'
_chemical_formula_sum            'C135 H0 N54 O6 Zn15'
_chemical_formula_weight         3454.44
_space_group_IT_number           214
_space_group_name_Hall           'I 4bd 2c 3'
_space_group_name_H-M_alt        'I 41 3 2'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'I 41 3 2'
_atom_sites_solution_hydrogens   none
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   41.5408(9)
_cell_length_b                   41.5408(9)
_cell_length_c                   41.5408(9)
_cell_measurement_reflns_used    2077
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.6326
_cell_measurement_theta_min      2.4957
_cell_volume                     71684(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2083
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_sigmaI/netI    0.0582
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            13471
_diffrn_reflns_theta_full        18.49
_diffrn_reflns_theta_max         18.49
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    1.012
_exptl_absorpt_correction_T_max  0.795
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             13488
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_platon_squeeze_details
;
;
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.09(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         4409
_refine_ls_number_restraints     205
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0669
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1380P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1808
_refine_ls_wR_factor_ref         0.1931
_reflns_number_gt                3255
_reflns_number_total             4409
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b00209_si_002.cif
_cod_data_source_block           a
_cod_original_sg_symbol_H-M      I4(1)32
_cod_database_code               4516290