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_7716393
_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 H3 Co O5'
_chemical_formula_sum            'C5 H3 Co O5'
_chemical_formula_weight         202.00
_chemical_name_common            'dicobalt(II) pyromellitate dihydrate'
_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   mixed
_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                113.881(5)
_cell_angle_beta                 99.313(6)
_cell_angle_gamma                93.915(6)
_cell_formula_units_Z            2
_cell_length_a                   3.3576(6)
_cell_length_b                   9.0091(16)
_cell_length_c                   9.5434(15)
_cell_measurement_reflns_used    3171
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.40
_cell_measurement_theta_min      2.386
_cell_volume                     257.61(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 8.54
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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  0.1079
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11857
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.125
_diffrn_reflns_theta_max         25.369
_diffrn_reflns_theta_min         2.386
_diffrn_source                   'rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    3.286
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker, 2016/2) was used for absorption correction.
wR2(int) was 0.1117 before and 0.0891 after correction.
The Ratio of minimum to maximum transmission is 0.7525.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.604
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             200
_exptl_crystal_size_max          0.254
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.074
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         927
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0624
_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^)+(0.0405P)^2^+2.8013P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1434
_reflns_Friedel_coverage         0.000
_reflns_number_gt                695
_reflns_number_total             927
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00739e2.cif
_cod_data_source_block           SOLVE_4M_a
_cod_depositor_comments
'Adding full bibliography for 7716391--7716393.cif.'
_cod_original_cell_volume        257.60(8)
_cod_database_code               7716393
_shelx_estimated_absorpt_t_min   0.489
_shelx_estimated_absorpt_t_max   0.793
_shelx_res_checksum              65049