Solvent-controlled solid-state phase transitions of a heterospin Cu(II) complex with imidazolyl-substituted nitronyl nitroxide.
Smirnova, Kristina A.; Golomolzina, Irina V.; Romanenko, Galina V.; Fokin, Sergey V.; Tolstikov, Svyatoslav E.; Letyagin, Gleb A.; Chernavin, Platon A.; Bogomyakov, Artem S.; Dalton transactions (Cambridge, England : 2003) 53 (2024) 13119–13128; doi:10.1039/d4dt01861c

data_7716631
_publ_section_title
;
 Solvent-controlled solid-state phase transitions of a heterospin Cu(II)
 complex with imidazolyl-substituted nitronyl nitroxide.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13119
_journal_page_last               13128
_journal_paper_doi               10.1039/d4dt01861c
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C98 H104 Cu4 F48 N16 O26'
_chemical_formula_weight         3088.13
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-04-23 deposited with the CCDC.	2024-07-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   45.614(4)
_cell_length_c                   12.8800(10)
_cell_measurement_reflns_used    3945
_cell_measurement_temperature    293(2)
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_cell_measurement_theta_min      2.53
_cell_volume                     13396(2)
_computing_cell_refinement       'Bruker SAINT'
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0874
_diffrn_reflns_av_unetI/netI     0.1280
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_exptl_crystal_density_diffrn    1.531
_exptl_crystal_description       block
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_refine_ls_abs_structure_details
; 
 Flack x determined using 1126 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.002(7)
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         8329
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.754
_refine_ls_R_factor_all          0.1386
_refine_ls_R_factor_gt           0.0355
_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^)+(0.0119P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0449
_refine_ls_wR_factor_ref         0.0554
_reflns_Friedel_coverage         0.914
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                3178
_reflns_number_total             8329
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01861c2.cif
_cod_data_source_block           z523x
_cod_depositor_comments
'Adding full bibliography for 7716620--7716632.cif.'
_cod_database_code               7716631
_shelx_shelxl_version_number     2019/3
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