Cu(ii) complex with nitronyl nitroxide whose paramagnetism is suppressed by temperature decrease and/or pressure increase
N. A. Artiukhova; G. V. Romanenko; A. S. Bogomyakov; I. Yu. Barskaya; S. L. Veber; M. V. Fedin; K. Yu. Maryunina; K. Inoue; V. I. Ovcharenko; Journal of Materials Chemistry C 4 (2016) 11157–11163; doi:10.1039/C6TC03216H

data_7235130
_publ_section_title
;
 Cu(ii) complex with nitronyl nitroxide whose paramagnetism is suppressed
 by temperature decrease and/or pressure increase
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              11157
_journal_page_last               11163
_journal_paper_doi               10.1039/C6TC03216H
_journal_volume                  4
_journal_year                    2016
_chemical_formula_sum            'C26 H25 Cu F12 N4 O6'
_chemical_formula_weight         781.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 111.680(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.481(2)
_cell_length_b                   14.380(2)
_cell_length_c                   16.521(3)
_cell_measurement_reflns_used    2338
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      22.71
_cell_measurement_theta_min      2.45
_cell_volume                     2976.2(8)
_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-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.845
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0910
_diffrn_reflns_av_unetI/netI     0.1339
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.845
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15246
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.845
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.194
_diffrn_reflns_theta_min         1.676
_exptl_absorpt_coefficient_mu    0.858
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_description       bulk
_exptl_crystal_F_000             1576
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.016
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         5608
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1474
_refine_ls_R_factor_gt           0.0680
_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^)+(0.0892P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1558
_refine_ls_wR_factor_ref         0.1989
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3007
_reflns_number_total             5608
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            J-Mater-Chem-C-2016-4-11157.cif
_cod_data_source_block           87b-110
_cod_original_cell_volume        2976.1(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7235130
_shelxl_version_number           2014/6
_shelx_res_checksum              99094
_shelx_hkl_checksum              94868