Synthesis, structure analysis and catalytic activity of two Ln-coordination polymers containing benzophenone-4,4′-dicarboxylate linker
Hajiashrafi, Taraneh; Sheikholeslami, Mohaddeseh; Arjanaki, Maryam Ahmadi; Tarighi, Sara; Guo, Zhifang; Junk, Peter C.; New Journal of Chemistry 47 (2023) 2230–2239; doi:10.1039/D2NJ04116B

data_7062189
_publ_section_title
;
 Synthesis, structure analysis and catalytic activity of two
 Ln-coordination polymers containing
 benzophenone-4,4&#x2032;-dicarboxylate linker
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2230
_journal_page_last               2239
_journal_paper_doi               10.1039/D2NJ04116B
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C51 H38 Er2 N2 O17'
_chemical_formula_sum            'C51 H38 Er2 N2 O17'
_chemical_formula_weight         1285.35
_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_Hall           'P 4abw 2nw'
_space_group_name_H-M_alt        'P 41 21 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-08-11
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-08-12 deposited with the CCDC.	2023-01-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3025(13)
_cell_length_b                   9.3025(13)
_cell_length_c                   54.665(11)
_cell_measurement_reflns_used    4868
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_cell_volume                     4730.5(13)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       68
_diffrn_reflns_limit_l_min       -68
_diffrn_reflns_number            63669
_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         26.424
_diffrn_reflns_theta_min         2.221
_exptl_absorpt_coefficient_mu    3.602
_exptl_absorpt_correction_T_max  0.649
_exptl_absorpt_correction_T_min  0.506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS(Kabsch, 1993)'
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_description       needle
_exptl_crystal_F_000             2520
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.664
_refine_diff_density_min         -1.075
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details
;
 Flack x determined using 1825 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.013(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         4868
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0280
_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^)+(0.0395P)^2^+7.4281P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0727
_refine_ls_wR_factor_ref         0.0732
_reflns_Friedel_coverage         0.641
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                4761
_reflns_number_total             4868
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj04116b2.cif
_cod_data_source_block           105
_cod_depositor_comments
'Adding full bibliography for 7062189--7062190.cif.'
_cod_original_cell_volume        4730.5(16)
_cod_database_code               7062189
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.672
_shelx_estimated_absorpt_t_min   0.533
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C22(H22), C21(H21), C11(H11), C14(H14), C24(H24), C10(H10), C6(H6),
 C3(H3), C18(H18), C7(H7), C4(H4), C19(H19)
1.b Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C25(H25A,H25B,H25C)
;
_shelx_res_checksum              15752
_olex2_submission_special_instructions 'No special instructions were received'