Multifunctional properties of {CuLn} systems involving nitrogen-rich nitronyl nitroxide: single-molecule magnet behavior, luminescence, magnetocaloric effects and heat capacity.
Li, Hongdao; Jing, Pei; Lu, Jiao; Xi, Lu; Wang, Qi; Ding, Lifeng; Wang, Wen-Min; Song, Zhenjun; Dalton transactions (Cambridge, England : 2003) 50 (2021) 2854–2863; doi:10.1039/d0dt04344c

data_7706475
_publ_section_title
;
 Multifunctional properties of {CuLn} systems involving nitrogen-rich
 nitronyl nitroxide: single-molecule magnet behavior, luminescence,
 magnetocaloric effects and heat capacity.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2854
_journal_page_last               2863
_journal_paper_doi               10.1039/d0dt04344c
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C14 H17 N6 O2, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C14.5 H18 Cl N6 O2'
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_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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_audit_block_doi                 10.5517/ccdc.csd.cc26p5lp
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-11-24 deposited with the CCDC.	2021-01-18 downloaded from the CCDC.
;
_cell_angle_alpha                91.772(6)
_cell_angle_beta                 101.017(6)
_cell_angle_gamma                100.690(6)
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_cell_length_b                   15.4438(17)
_cell_length_c                   16.5551(17)
_cell_measurement_reflns_used    4794
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.51
_cell_volume                     1629.7(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
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_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_full 0.973
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_diffrn_reflns_limit_k_min       -19
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_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_theta_full        25.242
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_exptl_absorpt_correction_T_min  0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            BLUE
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_exptl_crystal_description       BLOCK
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_exptl_crystal_size_min          0.17
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_refine_ls_number_reflns         6558
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_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1355
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+5.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2031
_refine_ls_wR_factor_ref         0.2280
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4120
_reflns_number_total             6755
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt04344c2.cif
_cod_data_source_block           complex1
_cod_depositor_comments
;
Adding full bibliography for 7706475--7706478.cif.

2024-10-18
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C29 H36 Cl2 N12 O4'
_cod_original_formula_weight         687.60
_cod_original_formula_moiety         'C29 H36 Cl2 N12 O4'
_cod_original_formula_units_Z            2
_cod_database_code               7706475
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              27548
_shelx_hkl_checksum              61277