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_7214616
_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_moiety         'C200 H188 N4 O42 Zn8'
_chemical_formula_sum            'C200 H188 N4 O42 Zn8'
_chemical_formula_weight         3842.50
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.945(5)
_cell_length_b                   31.803(6)
_cell_length_c                   32.955(7)
_cell_measurement_reflns_used    185918
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.39
_cell_measurement_theta_min      0.52
_cell_volume                     24048(9)
_computing_cell_refinement       HKL2000
_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'Diamond 3.2e'
_computing_publication_material  WinGX
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.90000
_diffrn_reflns_av_R_equivalents  0.0736
_diffrn_reflns_av_sigmaI/netI    0.0733
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            94172
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.37
_diffrn_source                   'PAL 6B bending beamline'
_exptl_absorpt_coefficient_mu    1.569
_exptl_absorpt_correction_T_max  0.9399
_exptl_absorpt_correction_T_min  0.8341
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL2000 Scalepack'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.061
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             7968
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;Especially, since large solvent area in the molecule, and poor data
is difficult find the lattice solvent. therefore, structural solvent
region were removed from the asymmetric unit by the squeeze process
;
_refine_diff_density_max         1.359
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.052(13)
_refine_ls_extinction_coef       0.00019(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2213
_refine_ls_number_reflns         26210
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      1.393
_refine_ls_R_factor_all          0.1115
_refine_ls_R_factor_gt           0.0788
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1317P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1906
_refine_ls_wR_factor_ref         0.2107
_reflns_number_gt                15911
_reflns_number_total             26210
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41586d.txt
_cod_data_source_block           kujncor
_cod_original_cell_volume        24048(8)
_cod_database_code               7214616