Comparative Study of In Situ and Presynthesized X-Pillar Ligand in Self-Assembly of Homochiral Porous Frameworks
Nguyen, Edward T.; Zhao, Xiang; Ta, Daniel; Nguyen, Phuong-Lan; Bu, Xianhui; Crystal Growth & Design 15 (2015) 5939–; doi:10.1021/acs.cgd.5b01412

data_4516565
_publ_section_title
;
 Comparative Study of In Situ and Presynthesized X-Pillar Ligand in
 Self-Assembly of Homochiral Porous Frameworks
;
_journal_issue                   12
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5939
_journal_paper_doi               10.1021/acs.cgd.5b01412
_journal_volume                  15
_journal_year                    2015
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C33 H37 N2 O8 Zn2'
_chemical_formula_sum            'C33 H37 N2 O8 Zn2'
_chemical_formula_weight         720.38
_space_group_crystal_system      orthorhombic
_space_group_IT_number           23
_space_group_name_Hall           'I 2 2'
_space_group_name_H-M_alt        'I 2 2 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.4486(11)
_cell_length_b                   19.2044(12)
_cell_length_c                   31.3758(18)
_cell_measurement_temperature    174(2)
_cell_volume                     11116.3(12)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      174(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_unetI/netI     0.0804
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            35437
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.002
_diffrn_reflns_theta_min         1.243
_exptl_absorpt_coefficient_mu    0.894
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2014/4
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.861
_exptl_crystal_description       block
_exptl_crystal_F_000             2984
_exptl_crystal_size_max          0.098
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.092
_refine_diff_density_max         1.050
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details
;
 Flack x determined using 2607 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.018(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         9739
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0798P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1371
_refine_ls_wR_factor_ref         0.1440
_reflns_Friedel_coverage         0.837
_reflns_Friedel_fraction_full    0.964
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                7055
_reflns_number_total             9739
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg5b01412_si_002.cif
_cod_data_source_block           CPM-322
_cod_database_code               4516565
_shelxl_version_number           2014/6
_shelx_res_checksum              8925
_shelx_hkl_checksum              65267
_platon_squeeze_void_probe_radius 1.20