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_4515100
_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            'C13.5 H10 Br0.5 Cu0.75 F9 N1.5 O4.5'
_chemical_formula_weight         523.84
_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                97.090(7)
_cell_angle_beta                 95.620(7)
_cell_angle_gamma                96.470(7)
_cell_formula_units_Z            4
_cell_length_a                   9.5160(10)
_cell_length_b                   13.5000(16)
_cell_length_c                   15.4847(17)
_cell_measurement_reflns_used    3191
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.16
_cell_measurement_theta_min      2.92
_cell_volume                     1948.8(4)
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1156
_diffrn_reflns_av_unetI/netI     0.1205
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            38563
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         2.809
_exptl_absorpt_coefficient_mu    1.988
_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    1.785
_exptl_crystal_description       needle
_exptl_crystal_F_000             1031
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_refine_diff_density_max         2.316
_refine_diff_density_min         -0.921
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         8487
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.2149
_refine_ls_R_factor_gt           0.1116
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1828P)^2^+4.1251P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2987
_refine_ls_wR_factor_ref         0.3638
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3922
_reflns_number_total             8487
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            1916619-rev.txt
_cod_data_source_block           nnn_c
_cod_original_formula_sum        'C13.50 H10 Br0.50 Cu0.75 F9 N1.50 O4.50'
_cod_database_code               4515100
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.587
_shelx_estimated_absorpt_t_max   0.890
_shelx_res_checksum              94853
_shelx_hkl_checksum              92640