Reaction duration-dependent formation of two Cu(ii)-MOFs with selective adsorption properties of C<sub>3</sub>H<sub>4</sub> over C<sub>3</sub>H<sub>6</sub>.
Xu, Ming-Ming; Kong, Xiang-Jing; He, Tao; Wu, Xue-Qian; Xie, Lin-Hua; Li, Jian-Rong; Dalton transactions (Cambridge, England : 2003) 48 (2019) 9225–9233; doi:10.1039/c9dt01677e

data_7700043
_publ_section_title
;
 Reaction duration-dependent formation of two Cu(ii)-MOFs with selective
 adsorption properties of C<sub>3</sub>H<sub>4</sub> over
 C<sub>3</sub>H<sub>6</sub>.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9225
_journal_page_last               9233
_journal_paper_doi               10.1039/c9dt01677e
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety
'0(C280 Cu26 N4 O124), 0.02(C2 N2), 0.07(O), 0.'
_chemical_formula_sum            'C66 H27 Cl0.5 Cu6 N3 O35'
_chemical_formula_weight         1820.87
_space_group_crystal_system      orthorhombic
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2019-04-23 deposited with the CCDC.    2019-05-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_a                   18.4362(7)
_cell_length_b                   33.5056(10)
_cell_length_c                   25.5225(9)
_cell_measurement_reflns_used    4296
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.8930
_cell_measurement_theta_min      3.5790
_cell_volume                     15765.7(9)
_computing_cell_refinement       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
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_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3376
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1127
_diffrn_reflns_av_unetI/netI     0.1229
_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       -16
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            46526
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.713
_diffrn_reflns_theta_max         24.713
_diffrn_reflns_theta_min         3.332
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.847
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94361
_exptl_absorpt_correction_type   multi-scan
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; 
Olex2 1.2-beta 
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292) 
;
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_density_diffrn    0.767
_exptl_crystal_description       block
_exptl_crystal_F_000             3626
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         13719
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      0.917
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0567
_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^)+(0.0629P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1324
_refine_ls_wR_factor_ref         0.1537
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7421
_reflns_number_total             13719
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01677e2.cif
_cod_data_source_block           BUT-301
_cod_depositor_comments
'Adding full bibliography for 7700043--7700044.cif.'
_cod_original_formula_sum        'C66 H27 Cl0.50 Cu6 N3 O35'
_cod_database_code               7700043
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              97661
_shelx_fab_checksum              69902