Complex isomerism influencing the textural properties of organometallic [Cu(salen)] porous polymers: paramagnetic solid-state NMR characterization and heterogeneous catalysis.
Šorm, David; Blahut, Jan; Bashta, Bogdana; Císařová, Ivana; Vrbková, Eva; Vyskočilová, Eliška; Sedláček, Jan; Dalton transactions (Cambridge, England : 2003) 53 (2024) 12162–12175; doi:10.1039/d4dt01305k

data_7716458
_publ_section_title
;
 Complex isomerism influencing the textural properties of organometallic
 [Cu(salen)] porous polymers: paramagnetic solid-state NMR
 characterization and heterogeneous catalysis.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12162
_journal_page_last               12175
_journal_paper_doi               10.1039/d4dt01305k
_journal_volume                  53
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_compound_source        'synthesized by the authors'
_chemical_formula_moiety         'C24 H20 Cu N2 O2, C3 H7 N O'
_chemical_formula_sum            'C27 H27 Cu N3 O3'
_chemical_formula_weight         505.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-02-20 deposited with the CCDC.	2024-06-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.667(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6380(3)
_cell_length_b                   31.0524(10)
_cell_length_c                   8.6749(3)
_cell_measurement_reflns_used    9855
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      68.3796
_cell_measurement_theta_min      2.8461
_cell_volume                     2326.72(14)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service v8.5.1.2 Release'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTONIII CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Helios Cu  multilayer optic'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            24115
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.485
_diffrn_reflns_theta_min         2.846
_diffrn_source                   'I\mS  micro-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.607
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_description       plate
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.283
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.028
_refine_diff_density_max         0.601
_refine_diff_density_min         -0.880
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details
;
 Flack x determined using 3305 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.066(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         8359
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+8.8567P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1410
_refine_ls_wR_factor_ref         0.1425
_reflns_Friedel_coverage         0.927
_reflns_Friedel_fraction_full    0.965
_reflns_Friedel_fraction_max     0.958
_reflns_number_gt                7893
_reflns_number_total             8359
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01305k2.cif
_cod_data_source_block           cu_ds_190_sedlacek
_cod_depositor_comments
'Adding full bibliography for 7716458--7716459.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7716458
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.659
_shelx_estimated_absorpt_t_max   0.956
_shelx_res_checksum              48833
_shelx_hkl_checksum              86469