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_7062190
_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 N2 O17 Yb2'
_chemical_formula_sum            'C51 H38 N2 O17 Yb2'
_chemical_formula_weight         1296.91
_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                   9.2770(13)
_cell_length_b                   9.2770(13)
_cell_length_c                   54.662(11)
_cell_measurement_reflns_used    5184
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_cell_volume                     4704.4(13)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_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    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0338
_diffrn_reflns_av_unetI/netI     0.0108
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_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       70
_diffrn_reflns_limit_l_min       -70
_diffrn_reflns_number            68973
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.105
_diffrn_reflns_theta_min         2.227
_exptl_absorpt_coefficient_mu    4.030
_exptl_absorpt_correction_T_max  0.617
_exptl_absorpt_correction_T_min  0.451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS(Kabsch, 1993)'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2536
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.565
_refine_diff_density_min         -1.119
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details
;
 Flack x determined using 2023 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.006(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         5184
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0159
_refine_ls_R_factor_gt           0.0159
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0192P)^2^+5.0065P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0390
_refine_ls_wR_factor_ref         0.0390
_reflns_Friedel_coverage         0.647
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                5177
_reflns_number_total             5184
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj04116b2.cif
_cod_data_source_block           109
_cod_depositor_comments
'Adding full bibliography for 7062189--7062190.cif.'
_cod_original_cell_volume        4704.4(16)
_cod_database_code               7062190
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.643
_shelx_estimated_absorpt_t_min   0.499
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C22(H22), C11(H11), C21(H21), C14(H14), C10(H10), C6(H6), C3(H3),
 C18(H18), C4(H4), C7(H7), C19(H19), C24(H24)
1.b Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C25(H25A,H25B,H25C)
;
_shelx_res_checksum              54393
_olex2_submission_special_instructions 'No special instructions were received'