Multifrequency cw-EPR and DFT Studies of an Apparent Compressed Octahedral Cu(II) Complex.
Hall, Nikita; Orio, Maylis; Gennari, Marcello; Wills, Christopher; Molton, Florian; Philouze, Christian; Jameson, Geoffrey B.; Halcrow, Malcolm A.; Blackman, Allan G.; Duboc, Carole; Inorganic chemistry 55 (2016) 1497–1504; doi:10.1021/acs.inorgchem.5b02287

data_4346884
_publ_section_title
;
 Multifrequency cw-EPR and DFT Studies of an Apparent Compressed
 Octahedral Cu(II) Complex.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1497
_journal_page_last               1504
_journal_paper_doi               10.1021/acs.inorgchem.5b02287
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C14 H15 Br Cu0.5 N4'
_chemical_formula_weight         350.98
_space_group_IT_number           52
_space_group_name_Hall           '-P 2a 2bc'
_space_group_name_H-M_alt        'P n n a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n n a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.185(5)
_cell_length_b                   14.081(4)
_cell_length_c                   12.616(4)
_cell_measurement_reflns_used    5074
_cell_measurement_temperature    89(2)
_cell_measurement_theta_max      24.22
_cell_measurement_theta_min      2.51
_cell_volume                     2875.2(15)
_computing_cell_refinement       'ApexII and SAINT (Bruker, 2001)'
_computing_data_collection       'ApexII (Bruker 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'WinGX (Farrugia, 1999)'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      89(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Kappa ApexII area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            45994
_diffrn_reflns_theta_full        24.47
_diffrn_reflns_theta_max         24.47
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    3.572
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.614296
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1412
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.39
_refine_diff_density_max         2.093
_refine_diff_density_min         -2.092
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         2368
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0700
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+36.0890P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1383
_reflns_number_gt                1910
_reflns_number_total             2368
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic5b02287_si_007.cif
_cod_data_source_block           Cu_Br
_cod_original_cell_volume        2875.2(16)
_cod_original_sg_symbol_H-M      Pnna
_cod_original_formula_sum        'C14 H15 Br Cu0.50 N4'
_cod_database_code               4346884