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_7701559
_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         'C32 H22 Co N4 O7, 1.688(C3 H7 N O)'
_chemical_formula_sum            'C37.06 H33.82 Co N5.69 O8.69'
_chemical_formula_weight         756.87
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   difmap
_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                112.459(14)
_cell_angle_beta                 99.528(13)
_cell_angle_gamma                105.874(10)
_cell_formula_units_Z            2
_cell_length_a                   9.9159(7)
_cell_length_b                   14.941(2)
_cell_length_c                   15.0690(11)
_cell_measurement_reflns_used    946
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.4
_cell_measurement_theta_min      3.1
_cell_volume                     1890.7(5)
_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 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector
;
Dectris Pilatus3R 200K
;
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_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  0.1316
_diffrn_reflns_av_unetI/netI     0.1126
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20302
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         3.832
_diffrn_source                   'microsource Mo'
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.513
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.577
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Refqab (Higashi-Rigaku)'
_exptl_crystal_colour            'pale red'
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_description       prism
_exptl_crystal_F_000             785
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         6693
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1313
_refine_ls_R_factor_gt           0.0694
_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^)+(0.0625P)^2^+2.0304P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1468
_refine_ls_wR_factor_ref         0.1846
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4030
_reflns_number_total             6710
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00941h2.cif
_cod_data_source_block           TMU-49
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1890.7(4)
_cod_database_code               7701559
_shelx_shelxl_version_number     2018/3
_smtbx_masks_special_details
;
A solvent mask was calculated and 75 electrons were 
found in a volume of 360\%A^3 in 1 void. 
This is consistent with the presence of 
1[C3H7NO] per formula unit 
which account for 80.0 electrons.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              26686
_shelx_fab_checksum              36097
_olex2_submission_special_instructions 'No special instructions were received'