Organic amines as templates: pore imprints with exactly size matching in a series of metal-organic frameworks
Zhao, Nian; Yang, Lun; Pan, Qiyun; Han, Juanjuan; Li, Xiang; Liu, Meifeng; Xie, Bo; Wang, Yu; Wang, Xiuzhang; Zhu, Guangshan; Chemical Communications  (2018) –; doi:10.1039/C8CC05404E

data_7122272
_publ_section_title
;
 Organic amines as templates: pore imprints with exactly size matching in
 a series of metal-organic frameworks
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C8CC05404E
_journal_year                    2018
_chemical_formula_sum            'C40 H56 Cu16 I16 N20 O'
_chemical_formula_weight         3880.08
_space_group_crystal_system      orthorhombic
_space_group_IT_number           59
_space_group_name_Hall           '-P 2ab 2a'
_space_group_name_H-M_alt        'P m m n'
_symmetry_space_group_name_Hall  '-P 2ab 2a'
_symmetry_space_group_name_H-M   'P m m n :2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-06-25 deposited with the CCDC.
2018-08-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.840(2)
_cell_length_b                   31.000(4)
_cell_length_c                   8.4707(11)
_cell_measurement_reflns_used    7374
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.28
_cell_volume                     4684.6(10)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            29028
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.135
_diffrn_reflns_theta_max         25.135
_diffrn_reflns_theta_min         1.314
_exptl_absorpt_coefficient_mu    8.858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.751
_exptl_crystal_description       Block
_exptl_crystal_F_000             3512
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_transmission_factor_max   0.864
_exptl_transmission_factor_min   0.864
_refine_diff_density_max         1.709
_refine_diff_density_min         -0.934
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         4402
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0349P)^2^+21.4821P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0880
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3723
_reflns_number_total             4402
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc05404e2.cif
_cod_data_source_block           1_sq
_cod_original_cell_volume        4684.6(11)
_cod_database_code               7122272
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.246
_shelx_estimated_absorpt_t_max   0.299