Synthesis, crystal structures and DFT studies of Co(ii) and Zn(ii) coordination polymers of terephthalate and 4,4′-trimethylenedipyridyl ligands for removal of dibenzothiophene from a model fuel oil
Tella, Adedibu C.; Owalude, Samson O.; Ameen, Olanrewaju A.; Clayton, Hadley S.; Yusuph, Quadrat; Dembaremba, Tendai O.; Hosten, Eric C.; Ogunlaja, Adeniyi S.; CrystEngComm 25 (2023) 3998–4010; doi:10.1039/D3CE00236E

data_7246888
_publ_section_title
;
 Synthesis, crystal structures and DFT studies of Co(ii) and Zn(ii)
 coordination polymers of terephthalate and
 4,4&#x2032;-trimethylenedipyridyl ligands for removal of dibenzothiophene
 from a model fuel oil
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              3998
_journal_page_last               4010
_journal_paper_doi               10.1039/D3CE00236E
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         '2(C21 H18 N2 O4 Zn), 3(H2 O)'
_chemical_formula_sum            'C42 H42 N4 O11 Zn2'
_chemical_formula_weight         909.53
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-02-28 deposited with the CCDC.	2023-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.297(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.0837(9)
_cell_length_b                   11.4677(5)
_cell_length_c                   19.6425(13)
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.13
_cell_measurement_theta_min      2.22
_cell_volume                     4141.7(4)
_computing_cell_refinement       'APEX2 v2011.4-1 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2011.4.0.0'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 2012)'
_computing_publication_material
'PLATON (Spek, 2009) and MERCURY (Macrae, 2008)'
_computing_structure_refinement
'SHELXL-2018/3 (Sheldrick, 2015) and ShelXle (H\"ubschle, 2011)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_unetI/netI     0.0131
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            38947
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.396
_diffrn_reflns_theta_min         2.093
_exptl_absorpt_coefficient_mu    1.223
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8777
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.623
_exptl_crystal_size_mid          0.540
_exptl_crystal_size_min          0.268
_refine_diff_density_max         1.251
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         5175
_refine_ls_number_restraints     147
_refine_ls_restrained_S_all      1.772
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0382
_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^)+(0.0424P)^2^+9.8297P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1002
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4595
_reflns_number_total             5175
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00236e1.cif
_cod_data_source_block           ia192
_cod_depositor_comments
'Adding full bibliography for 7246887--7246888.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7246888
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.516
_shelx_estimated_absorpt_t_max   0.735
_shelx_res_checksum              10107