Copper(II) Benzoate Nitroxide Dimers and Chains: Structure and Magnetic Studies
Rico E. Del Sesto; Atta M. Arif; Joel S. Miller; Inorganic Chemistry 39 (2000) 4894–4902; doi:10.1021/ic0007106

data_4321482
_publ_section_title
;
 Copper(II) Benzoate Nitroxide Dimers and Chains: Structure and Magnetic
 Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4894
_journal_page_last               4902
_journal_paper_doi               10.1021/ic0007106
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C24 H20 Br2 Cu N2 O5'
_chemical_formula_weight         639.78
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_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                 121.3811(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.8610(9)
_cell_length_b                   5.8690(2)
_cell_length_c                   14.9720(8)
_cell_measurement_temperature    200(1)
_cell_volume                     1189.85(10)
_computing_cell_refinement       Denzo
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        Denzo
_computing_molecular_graphics    'Ortep3, Wingx'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Nonius Kappaccd'
_diffrn_measurement_method       'phi plus omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            1092
_diffrn_reflns_theta_full        24.72
_diffrn_reflns_theta_max         24.72
_diffrn_reflns_theta_min         3.78
_exptl_absorpt_coefficient_mu    4.315
_exptl_absorpt_correction_type   Scalepack
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             634
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.051(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         1092
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0221
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0289P)^2^+1.7808P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0582
_refine_ls_wR_factor_ref         0.0586
_reflns_number_gt                1072
_reflns_number_total             1092
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0007106_2.cif
_cod_data_source_block           shelxl
_cod_database_code               4321482