Copper(II) Complexes of a Series of Alkoxy Diazine Ligands: Mononuclear, Dinuclear, and Tetranuclear Examples with Structural, Magnetic, and DFT Studies
Hilde Grove; Timothy L. Kelly; Laurence K. Thompson; Liang Zhao; Zhiqiang Xu; Tareque S. M. Abedin; David O. Miller; Andrés E. Goeta; Claire Wilson; Judith A. K. Howard; Inorganic Chemistry 43 (2004) 4278–4288; doi:10.1021/ic040036i

data_4311235
_publ_section_title
;
 Copper(II) Complexes of a Series of Alkoxy Diazine Ligands: Mononuclear,
 Dinuclear, and Tetranuclear Examples with Structural, Magnetic, and DFT
 Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4278
_journal_page_last               4288
_journal_paper_doi               10.1021/ic040036i
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C12 H16 Br3 Cu2 N5 O4'
_chemical_formula_weight         661.11
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 92.751(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.1465(3)
_cell_length_b                   18.1848(12)
_cell_length_c                   6.8557(5)
_cell_measurement_reflns_used    383
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.24
_cell_measurement_theta_min      15.03
_cell_volume                     1886.13(19)
_computing_cell_refinement       'SMART (Bruker, 1998a)'
_computing_data_collection       'SMART (Bruker, 1998a)'
_computing_data_reduction        'SAINT (Bruker, 1998b)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART-1K CCD Diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            17461
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.35
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.639
_exptl_absorpt_correction_T_max  0.493
_exptl_absorpt_correction_T_min  0.273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular shape'
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.514
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.213
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         3710
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.211
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0294P)^2^+16.3998P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1027
_reflns_number_gt                3093
_reflns_number_total             3710
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic040036i_1.cif
_cod_data_source_block           x550(1)
_cod_database_code               4311235