Synthesis and crystal structures of a copper(ii) dinuclear complex and zinc(ii) coordination polymers as materials for efficient oxidative desulfurization of dibenzothiophene
Tella, Adedibu C.; Oladipo, Adetola C.; Adimula, Vincent O.; Ameen, Olanrewaju A.; Bourne, Susan A.; Ogunlaja, Adeniyi S.; New Journal of Chemistry 43 (2019) 14343–; doi:10.1039/C9NJ01456J

data_7058752
_publ_section_title
;
 Synthesis and crystal structures of a copper(ii) dinuclear complex and
 zinc(ii) coordination polymers as materials for efficient oxidative
 desulfurization of dibenzothiophene
;
_journal_issue                   36
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14343
_journal_paper_doi               10.1039/C9NJ01456J
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'C44 H32 Cu2 N4 O12'
_chemical_formula_weight         935.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2017-07-21 deposited with the CCDC.    2019-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.326(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.7035(7)
_cell_length_b                   18.8466(14)
_cell_length_c                   10.6948(8)
_cell_measurement_reflns_used    6926
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      55.84
_cell_measurement_theta_min      4.457
_cell_volume                     1910.8(2)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  diffractometer
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            37439
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.387
_diffrn_reflns_theta_min         2.148
_exptl_absorpt_coefficient_mu    1.188
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_correction_T_min  0.759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_description       block
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         4777
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0215P)^2^+0.8906P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0598
_refine_ls_wR_factor_ref         0.0645
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3966
_reflns_number_total             4777
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj01456j2.cif
_cod_data_source_block           tella_a2
_cod_depositor_comments
'Adding full bibliography for 7058751--7058752.cif.'
_cod_database_code               7058752
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              50457