Chiral porous metal‒organic frameworks from chiral building units with different metrics
Li, Qiaowei; Shin, Sung Min; Moon, Dohyun; Jeong, Kyung Seok; Jeong, Nakcheol; CrystEngComm 15 (2013) 10161–; doi:10.1039/c3ce41586d

data_7214615
_publ_section_title
;
 Chiral porous metal--organic frameworks from chiral building units with
 different metrics
;
_journal_issue                   47
_journal_name_full               CrystEngComm
_journal_page_first              10161
_journal_paper_doi               10.1039/c3ce41586d
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C296 H374 N16 O95 Zn16'
_chemical_formula_weight         6722.03
_chemical_name_systematic
;
?
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                63.91(3)
_cell_angle_beta                 68.86(3)
_cell_angle_gamma                64.94(3)
_cell_formula_units_Z            1
_cell_length_a                   21.701(4)
_cell_length_b                   23.071(5)
_cell_length_c                   23.286(5)
_cell_measurement_temperature    258(2)
_cell_volume                     9264(4)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        CELL_NOW10
_computing_molecular_graphics    'SHELX-TL XP'
_computing_publication_material  'SHELX-TL XCIF'
_computing_structure_refinement  'SHELX-TL XL'
_computing_structure_solution    'SHELX-TL XS'
_diffrn_ambient_temperature      258(2)
_diffrn_measured_fraction_theta_full 0.912
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  'ccd area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_av_sigmaI/netI    0.0673
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            50295
_diffrn_reflns_theta_full        50.43
_diffrn_reflns_theta_max         50.43
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    1.718
_exptl_absorpt_correction_T_max  0.9190
_exptl_absorpt_correction_T_min  0.7251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate-shaped
_exptl_crystal_F_000             3502
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     3808
_refine_ls_number_reflns         28153
_refine_ls_number_restraints     305
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.113
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1015P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1388
_refine_ls_wR_factor_ref         0.1439
_reflns_number_gt                24241
_reflns_number_total             28153
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41586d.txt
_cod_data_source_block           mof-223
_cod_original_cell_volume        9264(3)
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7214615