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_7716392
_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 H Co O4'
_chemical_formula_sum            'C5 H Co O4'
_chemical_formula_weight         183.99
_chemical_name_common            'dicobalt(II) pyromellitate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_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                90
_cell_angle_beta                 115.606(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.1151(7)
_cell_length_b                   17.4400(18)
_cell_length_c                   4.5477(4)
_cell_measurement_reflns_used    2801
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.11
_cell_measurement_theta_min      2.34
_cell_volume                     437.37(8)
_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 5.26
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0305
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            2281
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.110
_diffrn_reflns_theta_max         25.110
_diffrn_reflns_theta_min         3.875
_diffrn_source                   'rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    3.839
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker AXS)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    2.794
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.181
_exptl_crystal_size_min          0.086
_refine_diff_density_max         0.859
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_number_reflns         397
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.196
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0340
_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^)+7.1430P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0815
_reflns_Friedel_coverage         0.000
_reflns_number_gt                368
_reflns_number_total             397
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00739e2.cif
_cod_data_source_block           SOLVE_1U_a
_cod_depositor_comments
'Adding full bibliography for 7716391--7716393.cif.'
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7716392
_shelx_estimated_absorpt_t_min   0.540
_shelx_estimated_absorpt_t_max   0.717
_shelx_res_checksum              38262