Stepwise Engineering Pore Environment and Enhancing CO2/R22 Adsorption Capacity through Dynamic Spacer Installation and Functionality Modification
Chen, Cheng-Xia; Qiu, Qian-feng; Cao, Chen-Chen; Pan, Mei; Wang, Hai-Ping; Jiang, Ji-Jun; Wei, Zhang-Wen; Zhu, Kelong; Li, Guangqin; Su, Cheng-Yong; Chem. Commun.  (2017) –; doi:10.1039/C7CC06352K

data_7120670
_publ_section_title
;
 Stepwise Engineering Pore Environment and Enhancing CO2/R22 Adsorption
 Capacity through Dynamic Spacer Installation and Functionality
 Modification
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC06352K
_journal_year                    2017
_chemical_formula_moiety         'C101 H73 N3 O32 Zr6'
_chemical_formula_sum            'C101 H73 N3 O32 Zr6'
_chemical_formula_weight         2387.94
_chemical_name_common            LIFM-90
_space_group_crystal_system      tetragonal
_space_group_IT_number           131
_space_group_name_Hall           '-P 4c 2'
_space_group_name_H-M_alt        'P 42/m m c'
_symmetry_space_group_name_Hall  '-P 4c 2'
_symmetry_space_group_name_H-M   'P 42/m m c'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-04-15 deposited with the CCDC.
2017-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   23.08420(10)
_cell_length_b                   23.08420(10)
_cell_length_c                   18.7738(2)
_cell_measurement_reflns_used    10693
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      65.0210
_cell_measurement_theta_min      4.2560
_cell_volume                     10004.19(12)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            18268
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        65.058
_diffrn_reflns_theta_max         65.058
_diffrn_reflns_theta_min         3.830
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.822
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65152
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    0.793
_exptl_crystal_description       Block
_exptl_crystal_F_000             2392
_exptl_crystal_recrystallization_method 'Solvothermal Reaction'
_refine_diff_density_max         0.775
_refine_diff_density_min         -1.240
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4546
_refine_ls_number_restraints     337
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0603
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1332P)^2^+24.6595P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1943
_refine_ls_wR_factor_ref         0.1996
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4093
_reflns_number_total             4546
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc06352k2.cif
_cod_data_source_block           LIFM-90
_cod_original_cell_volume        10004.19(14)
_cod_database_code               7120670
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              25304
_shelx_fab_checksum              76575