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_7701561
_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_sum            'C58 H58 Co2 N8 O16'
_chemical_formula_weight         1240.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_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
_cell_angle_beta                 90.051(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.2997(12)
_cell_length_b                   16.1519(13)
_cell_length_c                   25.122(2)
_cell_measurement_reflns_used    9995
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      55.5
_cell_measurement_theta_min      2.6
_cell_volume                     6208.1(9)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            116292
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.097
_exptl_absorpt_coefficient_mu    0.606
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2576
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     807
_refine_ls_number_reflns         10910
_refine_ls_number_restraints     710
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0515
_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^)+(0.0760P)^2^+7.0034P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1354
_refine_ls_wR_factor_ref         0.1439
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9405
_reflns_number_total             10910
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00941h2.cif
_cod_data_source_block           TMU-50
_cod_original_cell_volume        6208.0(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7701561
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.899
_shelx_estimated_absorpt_t_max   0.931
_shelx_res_checksum              11637
_shelx_fab_checksum              61160
_platon_squeeze_special_details
;
A solvent mask was calculated and 240 electrons were 
found in a volume of 1194\%A^3 in 2 voids. 
This is consistent with the presence of 
0.75[C3H7NO], 0.75[C3H7NO] per formula unit 
which account for 240 electrons.
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'