3D-Frameworks and 2D-Networks of Lanthanide Coordination Polymers with 3-Pyridylpyrazole: Photophysical and Magnetic Properties
Youssef, Heba; Schäfer, Thomas C.; Becker, Jonathan; Sedykh, Alexander E.; Basso, Leonardo; Pietzonka, Clemens; Taydakov, Ilya V.; Kraus, Florian; Müller-Buschbaum, Klaus; Dalton Transactions  (2022) –; doi:10.1039/D2DT01999J

data_7711122
_publ_section_title
;
 3D-Frameworks and 2D-Networks of Lanthanide Coordination Polymers with
 3-Pyridylpyrazole: Photophysical and Magnetic Properties
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01999J
_journal_year                    2022
_chemical_formula_sum            'C8 H7 Cl3 N3 Sm'
_chemical_formula_weight         401.87
_chemical_name_systematic        1
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_Hall           '-P 2c 2b'
_space_group_name_H-M_alt        'P b c m'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-08-29 deposited with the CCDC.	2022-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0933(16)
_cell_length_b                   13.6506(17)
_cell_length_c                   7.7629(11)
_cell_measurement_reflns_used    5243
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.28
_cell_measurement_theta_min      2.37
_cell_volume                     1175.5(3)
_computing_cell_refinement       'SAINT 8.38A (Bruker-AXS, 2018)'
_computing_data_collection       'APEX3 v2018.7.2 (Bruker-AXS, 2018)'
_computing_data_reduction        'SAINT 8.38A (Bruker-AXS, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker Smart APEX2 CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0866
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            39828
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.058
_diffrn_reflns_theta_min         2.985
_diffrn_source                   'rotating-anode X-ray tube (Nonius FR-591)'
_exptl_absorpt_coefficient_mu    5.645
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_correction_T_min  0.5566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             756
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile'
_exptl_crystal_size_max          0.214
_exptl_crystal_size_mid          0.169
_exptl_crystal_size_min          0.141
_refine_diff_density_max         1.457
_refine_diff_density_min         -1.594
_refine_diff_density_rms         0.194
_refine_ls_extinction_coef       0.00052(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         2518
_refine_ls_number_restraints     662
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0284
_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^)+(0.0136P)^2^+1.6716P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0444
_refine_ls_wR_factor_ref         0.0480
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2049
_reflns_number_total             2518
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt01999j2.cif
_cod_data_source_block           2D_Sm3-PyPzHCl3
_cod_database_code               7711122
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.378
_shelx_estimated_absorpt_t_max   0.503
_exptl_absorpt_special_details
;
Semi-empirical absorption corrections were performed by utilizing
the redundancy of the data to analyse equivalent intensities in
terms of a multipolar spherical harmonic expansion and
compensating for it.
;
_shelx_res_checksum              45947
_shelx_hkl_checksum              55200