De Novo Tailoring Pore Morphologies and Sizes for Different Substrates in a Urea-Containing MOFs Catalytic Platform
Ju, Zhanfeng; Yan, Shichen; Yuan, Daqiang; Chemistry of Materials 28 (2016) 2000–; doi:10.1021/acs.chemmater.5b03999

data_4003219
_publ_section_title
;
 De Novo Tailoring Pore Morphologies and Sizes for Different Substrates in
 a Urea-Containing MOFs Catalytic Platform
;
_journal_issue                   7
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2000
_journal_paper_doi               10.1021/acs.chemmater.5b03999
_journal_volume                  28
_journal_year                    2016
_chemical_formula_sum            'C60 H48 In3 N12 O22'
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_cell_measurement_temperature    293(2)
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;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.5594
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_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0882
_diffrn_reflns_av_unetI/netI     0.0989
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_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       20
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_diffrn_reflns_limit_l_max       63
_diffrn_reflns_limit_l_min       -68
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_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
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_diffrn_reflns_theta_min         3.811
_diffrn_source                   'sealed X-ray tube'
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_exptl_absorpt_correction_T_max  1.00000
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_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.284
_exptl_crystal_description       prism
_exptl_crystal_F_000             2445
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.176(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.899
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         36370
_refine_ls_number_restraints     972
_refine_ls_restrained_S_all      0.926
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_gt           0.0627
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0668P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1506
_refine_ls_wR_factor_ref         0.1905
_reflns_Friedel_coverage         0.866
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                17916
_reflns_number_total             36370
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm5b03999_si_002.cif
_cod_data_source_block           URMOF4
_cod_original_cell_volume        28646.7(13)
_cod_database_code               4003219
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.756
_shelx_estimated_absorpt_t_max   0.859
_shelx_res_checksum              13435
_shelx_hkl_checksum              88892
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