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_7245759
_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 Gd2 N10 O16'
_chemical_formula_weight         2429.09
_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                78.757(4)
_cell_angle_beta                 82.776(6)
_cell_angle_gamma                79.647(6)
_cell_formula_units_Z            2
_cell_length_a                   10.6430(9)
_cell_length_b                   20.6410(17)
_cell_length_c                   21.2421(19)
_cell_measurement_reflns_used    11173
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     4482.5(7)
_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
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.951
_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  0.0382
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 0.976
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_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            48606
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.662
_diffrn_reflns_theta_min         3.041
_exptl_absorpt_coefficient_mu    1.699
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2380
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.651
_refine_diff_density_min         -1.689
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1287
_refine_ls_number_reflns         19884
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.233
_refine_ls_R_factor_all          0.0972
_refine_ls_R_factor_gt           0.0799
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+90.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2352
_refine_ls_wR_factor_ref         0.2455
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15963
_reflns_number_total             19884
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01344d2.cif
_cod_data_source_block           1
_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_database_code               7245759
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              97824
_shelx_hkl_checksum              73005