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_7058751
_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            'C19 H22.1 N2 O4.2 S Zn'
_chemical_formula_weight         443.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_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                 107.432(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.8659(13)
_cell_length_b                   13.3682(9)
_cell_length_c                   17.1126(12)
_cell_measurement_reflns_used    9977
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      45.76
_cell_measurement_theta_min      4.9
_cell_volume                     4117.6(5)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            42817
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.364
_diffrn_reflns_theta_min         1.898
_exptl_absorpt_coefficient_mu    1.321
_exptl_absorpt_correction_T_max  0.853
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_description       block
_exptl_crystal_F_000             1838
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.053
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         5153
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0702
_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^)+(0.1476P)^2^+5.2230P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2182
_refine_ls_wR_factor_ref         0.2455
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3616
_reflns_number_total             5153
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj01456j2.cif
_cod_data_source_block           tella_a1
_cod_depositor_comments
'Adding full bibliography for 7058751--7058752.cif.'
_cod_original_formula_sum        'C19 H22.10 N2 O4.20 S Zn'
_cod_database_code               7058751
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              91605