Heterospin 2p-4f and 2p-3d-4f complexes constructed by a nitronyl nitroxide ligand: syntheses, structures and magnetic properties
Sun, Juan; Chen, Min; Li, Ying; Liu, Xingran; Fu, Xinyang; He, Lijun; Jin, Chuan-Ming; CrystEngComm  (2022) –; doi:10.1039/D2CE01344D

data_7245760
_publ_section_title
;
 Heterospin 2p-4f and 2p-3d-4f complexes constructed by a nitronyl
 nitroxide ligand: syntheses, structures and magnetic properties
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE01344D
_journal_year                    2022
_chemical_formula_sum            'C73 H51 Cl3 F36 N10 O16 Tb2'
_chemical_formula_weight         2432.45
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-10-23 deposited with the CCDC.	2022-11-04 downloaded from the CCDC.
;
_cell_angle_alpha                78.76(3)
_cell_angle_beta                 82.87(3)
_cell_angle_gamma                79.65(3)
_cell_formula_units_Z            2
_cell_length_a                   10.656(2)
_cell_length_b                   20.604(4)
_cell_length_c                   21.217(4)
_cell_measurement_reflns_used    350
_cell_measurement_temperature    113.1500
_cell_measurement_theta_max      27.8784
_cell_measurement_theta_min      1.2855
_cell_volume                     4475.4(16)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_collection
;
'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_molecular_graphics    Diamond
_computing_publication_material  Diamond
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXL
_diffrn_ambient_temperature      113.1500
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_unetI/netI     0.0761
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            43653
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         1.286
_exptl_absorpt_coefficient_mu    1.800
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8492
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_description       block
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.651
_refine_diff_density_min         -1.658
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1269
_refine_ls_number_reflns         15782
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      2.414
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+10.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1508
_refine_ls_wR_factor_ref         0.1785
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11859
_reflns_number_total             15782
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01344d2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        4475.6(16)
_cod_database_code               7245760
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              36487
_shelx_hkl_checksum              14329