Solvent-assisted ligand exchange (SALE) for the enhancement of epoxide ring-opening reaction catalysis based on three amide-functionalized metal-organic frameworks.
Gharib, Maniya; Esrafili, Leili; Morsali, Ali; Retailleau, Pascal; Dalton transactions (Cambridge, England : 2003) 48 (2019) 8803–8814; doi:10.1039/c9dt00941h

data_7701560
_publ_section_title
;
 Solvent-assisted ligand exchange (SALE) for the enhancement of epoxide
 ring-opening reaction catalysis based on three amide-functionalized
 metal-organic frameworks.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8803
_journal_page_last               8814
_journal_paper_doi               10.1039/c9dt00941h
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety
'C50 H32 Co2 N4 O12, 2(C3 H7 N O), +[solvent C3 H7 N O]'
_chemical_formula_sum            'C56 H46 Co2 N6 O14'
_chemical_formula_weight         1144.85
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-04-18 deposited with the CCDC.	2019-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   16.3428(12)
_cell_measurement_reflns_used    944
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     6294.8(8)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector
;
Dectris Pilatus3R 200K
;
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Rigaku XtaLabPro MicroMax003'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_monochromator  'Rigaku MaxFlux double bounce layer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_unetI/netI     0.0812
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35004
_diffrn_reflns_point_group_measured_fraction_full 0.905
_diffrn_reflns_point_group_measured_fraction_max 0.877
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.517
_diffrn_reflns_theta_min         3.604
_diffrn_source                   'microsource Mo'
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.589
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Refqab (Higashi-Rigaku)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_description       stick
_exptl_crystal_F_000             2360
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.47(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     751
_refine_ls_number_reflns         12685
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1020
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0698P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1193
_refine_ls_wR_factor_ref         0.1407
_reflns_Friedel_coverage         0.731
_reflns_Friedel_fraction_full    0.823
_reflns_Friedel_fraction_max     0.767
_reflns_number_gt                8301
_reflns_number_total             12722
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00941h2.cif
_cod_data_source_block           TMU-51_sq
_cod_database_code               7701560
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              25059
_shelx_fab_checksum              21704