Two Metal-Organic Frameworks Sharing Same Basic Framework Show Distinct Interpenetration Degrees and Different Performance on CO2 Catalytic Conversion
Li, Pei-Zhou; Wang, Xiao-Jun; Liu, Jia; Liang, Jie; Chen, Jie Yi Jalyn; Zhao, Yanli; CrystEngComm  (2017) –; doi:10.1039/C7CE00100B

data_7227847
_publ_section_title
;
 Two Metal-Organic Frameworks Sharing Same Basic Framework Show Distinct
 Interpenetration Degrees and Different Performance on CO2 Catalytic
 Conversion
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00100B
_journal_year                    2017
_chemical_formula_sum            'C61 H40 Cu2 N12 O10'
_chemical_formula_weight         1228.13
_chemical_name_common            NTU-140
_chemical_name_systematic        T41a
_chemical_properties_physical    ', Moisture-sensitive'
_space_group_crystal_system      tetragonal
_space_group_IT_number           94
_space_group_name_Hall           'P 4n 2n'
_space_group_name_H-M_alt        'P 42 21 2'
_symmetry_space_group_name_Hall  'P 4n 2n'
_symmetry_space_group_name_H-M   'P 42 21 2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/8
_audit_update_record
;
2017-03-11 deposited with the CCDC.
2017-03-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.8050(5)
_cell_length_b                   22.8050(5)
_cell_length_c                   44.0727(12)
_cell_measurement_reflns_used    872
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.14
_cell_measurement_theta_min      3.26
_cell_volume                     22920.8(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-2014/8 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/8 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.974
_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  0.0911
_diffrn_reflns_av_unetI/netI     0.1563
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            45495
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.332
_diffrn_reflns_theta_min         3.396
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.376
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.356
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2512
_exptl_crystal_recrystallization_method 'solvothermal assemably'
_exptl_crystal_size_max          0.166
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.144
_platon_squeeze_details
;
 The unit cell contains 88 DMF molecules, which have been treated as a 
 diffuse contribution to the overall scattering without specific atom 
 positions by SQUEEZE/PLATON.
 Thus, given the contribution of disordered solvents, the overall 
 formula, formula weight, density, F(000) should be 
 {Cu~2~((C~57~H~36~N~12~)(COO)~4~)(H~2~O)~2??22(DMF)}~n~,
 2836.11,0.822,3391,respectively.
;
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.021
_refine_ls_abs_structure_details
;
 Flack x determined using 1105 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.20(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.804
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         21339
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.811
_refine_ls_R_factor_all          0.1627
_refine_ls_R_factor_gt           0.0697
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0057P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1370
_reflns_Friedel_coverage         0.725
_reflns_Friedel_fraction_full    0.914
_reflns_Friedel_fraction_max     0.866
_reflns_number_gt                5470
_reflns_number_total             21339
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce00100b2.cif
_cod_data_source_block           t41a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        22920.8(12)
_cod_database_code               7227847
_shelx_shelxl_version_number     2014/8
_shelx_estimated_absorpt_t_min   0.939
_shelx_estimated_absorpt_t_max   0.947
_exptl_absorpt_special_details
; 
 ? 
;
_shelx_res_checksum              71847