A cobalt(II) coordination polymer-derived catalyst engineered <i>via</i> temperature-induced semi-reversible single-crystal-to-single-crystal (SCSC) dehydration for efficient liquid-phase epoxidation of olefins.
Hulushe, Siya T.; Watkins, Gareth M.; Khanye, Setshaba D.; Dalton transactions (Cambridge, England : 2003) 53 (2024) 11326–11343; doi:10.1039/d4dt00739e

data_7716391
_publ_section_title
;
 A cobalt(II) coordination polymer-derived catalyst engineered <i>via</i>
 temperature-induced semi-reversible single-crystal-to-single-crystal
 (SCSC) dehydration for efficient liquid-phase epoxidation of olefins.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11326
_journal_page_last               11343
_journal_paper_doi               10.1039/d4dt00739e
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C5 H9 Co O8, 2(H2 O)'
_chemical_formula_sum            'C5 H13 Co O10'
_chemical_formula_weight         292.08
_chemical_name_common            'dicobalt(II) pyromellitate dodecahydrate'
_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
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2024-03-11 deposited with the CCDC.	2024-04-25 downloaded from the CCDC.
;
_cell_angle_alpha                82.796(3)
_cell_angle_beta                 62.783(2)
_cell_angle_gamma                62.288(3)
_cell_formula_units_Z            4
_cell_length_a                   10.7969(8)
_cell_length_b                   11.1079(8)
_cell_length_c                   11.4544(8)
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.43
_cell_measurement_theta_min      2.732
_cell_volume                     1074.84(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX4'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.12
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-IV CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0925
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            53246
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.125
_diffrn_reflns_theta_max         26.454
_diffrn_reflns_theta_min         2.012
_diffrn_source                   'rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    1.638
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6435
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS (v.2012/1): Sheldrick G.M. Georg-August-Universitat, 
 Gottingen, Gottingen, Germany, 2012. 
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.183
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.093
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         4428
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0526P)^2^+1.6438P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1207
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3025
_reflns_number_total             4428
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00739e2.cif
_cod_data_source_block           SOLVE_4K_a
_cod_depositor_comments
'Adding full bibliography for 7716391--7716393.cif.'
_cod_database_code               7716391
_shelx_estimated_absorpt_t_min   0.754
_shelx_estimated_absorpt_t_max   0.863
_shelx_res_checksum              79111