Crystal structures and magnetic properties of a set of dihalo-bridged oxalamidato copper(ii) dimers.
Zilić, Dijana; Rakvin, Boris; Milić, Dalibor; Pajić, Damir; Dilović, Ivica; Cametti, Massimo; Džolić, Zoran; Dalton transactions (Cambridge, England : 2003) 43 (2014) 11877–11887; doi:10.1039/c4dt00925h

data_7031489
_publ_section_title
;
 Crystal structures and magnetic properties of a set of dihalo-bridged
 oxalamidato copper(ii) dimers.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11877
_journal_page_last               11887
_journal_paper_doi               10.1039/c4dt00925h
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C30 H28 Br2 Cu2 N6 O4'
_chemical_formula_sum            'C30 H28 Br2 Cu2 N6 O4'
_chemical_formula_weight         823.48
_chemical_name_systematic
;
bis(\m-Bromo)-bis(N-benzyl-N'-((2-pyridin-2-yl)methyl)oxalamidato-N,N'',O)-
di-copper(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.172(5)
_cell_angle_beta                 90.749(5)
_cell_angle_gamma                94.721(5)
_cell_formula_units_Z            1
_cell_length_a                   8.0988(6)
_cell_length_b                   9.6585(6)
_cell_length_c                   10.1449(6)
_cell_measurement_reflns_used    1949
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.0328
_cell_measurement_theta_min      4.2327
_cell_volume                     789.53(9)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 16.3426
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0841
_diffrn_reflns_av_sigmaI/netI    0.0956
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9243
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         4.24
_exptl_absorpt_coefficient_mu    3.923
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92202
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             410
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.830
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2771
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0465
_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^)+(0.0245P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0902
_reflns_number_gt                1927
_reflns_number_total             2771
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4dt00925h2.cif
_cod_data_source_block           L2-Br
_cod_depositor_comments
'Adding full bibliography for 7031487--7031489.cif.'
_cod_database_code               7031489