Ligand Structure Effects on Molecular Assembly and Magnetic Properties of Copper(II) Complexes with 3-Pyridyl-Substituted Nitronyl Nitroxide Derivatives
Sherstobitova, Tatiana; Maryunina, Kseniya; Tolstikov, Svyatoslav; Letyagin, Gleb; Romanenko, Galina; Nishihara, Sadafumi; Inoue, Katsuya; ACS Omega 4 (2019) 17160–; doi:10.1021/acsomega.9b01575

data_4515097
_publ_section_title
;
 Ligand Structure Effects on Molecular Assembly and Magnetic Properties of
 Copper(II) Complexes with 3-Pyridyl-Substituted Nitronyl Nitroxide
 Derivatives
;
_journal_issue                   17
_journal_name_full               'ACS Omega'
_journal_page_first              17160
_journal_paper_doi               10.1021/acsomega.9b01575
_journal_volume                  4
_journal_year                    2019
_chemical_formula_sum            'C44 H38 Br2 Cu2 F24 N6 O14'
_chemical_formula_weight         1617.70
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                82.7100(10)
_cell_angle_beta                 84.0690(10)
_cell_angle_gamma                87.2040(10)
_cell_formula_units_Z            1
_cell_length_a                   9.4928(4)
_cell_length_b                   12.2972(5)
_cell_length_c                   13.3902(5)
_cell_measurement_reflns_used    8606
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.81
_cell_measurement_theta_min      2.68
_cell_volume                     1541.16(11)
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_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  0.1024
_diffrn_reflns_av_unetI/netI     0.0754
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            53876
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.607
_diffrn_reflns_theta_min         1.541
_exptl_absorpt_coefficient_mu    2.122
_exptl_absorpt_correction_T_max  0.785
_exptl_absorpt_correction_T_min  0.394
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_description       needle
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.540
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.759
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         7852
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1331
_refine_ls_R_factor_gt           0.0520
_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^)+(0.0317P)^2^+1.7096P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1364
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3987
_reflns_number_total             7852
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            1916618-rev.cif
_cod_data_source_block           mmm
_cod_database_code               4515097
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.394
_shelx_estimated_absorpt_t_max   0.785
_shelx_res_checksum              6009
_shelx_hkl_checksum              83566