A series of hetero-multi-spin Ln2Cu3 complexes based on a methyl-pyrazole nitronyl nitroxide radical with slow magnetic relaxation behaviors
Tian, Li; Liu, Zhong Yi; Shi, Jian Yun; Chen, Pengyun; Wu, Mingze; Dalton Transactions  (2019) –; doi:10.1039/C9DT00981G

data_7700073
_publ_section_title
;
 A series of hetero-multi-spin Ln2Cu3 complexes based on a methyl-pyrazole
 nitronyl nitroxide radical with slow magnetic relaxation behaviors
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C9DT00981G
_journal_year                    2019
_chemical_formula_moiety
'C52 H32 4(I 1-) N4 O8 2(Zn 2+) 2(CH2I2) 1(C6H6)'
_chemical_formula_sum            'C60 H42 I8 N4 O8 Zn2'
_chemical_formula_weight         2092.91
_chemical_melting_point          599.3
_chemical_name_systematic
'bis-bis(isoquinolin-5-yl)-isophthalate-tetraiodo-di-zinc(ii) diiodomethane solvate benzene solvate'
_chemical_properties_physical    Photo-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-04-06 deposited with the CCDC.    2019-05-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.466(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.7316(10)
_cell_length_b                   7.4525(4)
_cell_length_c                   24.9626(15)
_cell_measurement_reflns_used    4339
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.14
_cell_measurement_theta_min      2.30
_cell_volume                     3292.6(3)
_computing_cell_refinement       'Bruker APEXII'
_computing_data_collection       'Bruker APEXII'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_computing_structure_refinement  SHELXL
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1132
_diffrn_reflns_av_unetI/netI     0.1190
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
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_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            32345
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.330
_diffrn_reflns_theta_min         1.150
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            paleyellow
_exptl_crystal_density_diffrn    2.111
_exptl_crystal_description       block
_exptl_crystal_F_000             1956
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: diiodomethane, benzene'
_exptl_crystal_size_max          0.223
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.182
_exptl_transmission_factor_max   0.493
_exptl_transmission_factor_min   0.431
_refine_diff_density_max         2.310
_refine_diff_density_min         -1.344
_refine_diff_density_rms         0.309
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         8261
_refine_ls_number_restraints     86
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1752
_refine_ls_R_factor_gt           0.0969
_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^)+(0.1280P)^2^+61.1762P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2413
_refine_ls_wR_factor_ref         0.2865
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4691
_reflns_number_total             8261
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00981g2.cif
_cod_data_source_block           benzene_MI
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7700073
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.431
_shelx_estimated_absorpt_t_max   0.493
_exptl_absorpt_special_details   SADABS
_shelx_res_checksum              64969
_shelx_hkl_checksum              76417