Influence of the metal centres on the exchange interaction in heterometallic complexes with oxalate-bridged cations
Androš Dubraja, Lidija; Juric, Marijana; Torić, Filip; Pajić, Damir; Dalton Trans.  (2017) –; doi:10.1039/C7DT02522J

data_7043930
_publ_section_title
;
 Influence of the metal centres on the exchange interaction in
 heterometallic complexes with oxalate-bridged cations
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02522J
_journal_year                    2017
_chemical_formula_sum            'C41 H26 Cr Cu N6 O12'
_chemical_formula_weight         910.22
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;
2017-07-30 deposited with the CCDC.
2017-08-07 downloaded from the CCDC.
;
_cell_angle_alpha                64.836(5)
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        CrysAlisPro, Agilent Technologies,
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        CrysAlisPro, Agilent Technologies,
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_computing_data_reduction
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
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_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 2012)'
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_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Xcalibur, Ruby, Nova'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54179
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19401
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.680
_diffrn_reflns_theta_max         76.307
_diffrn_reflns_theta_min         3.549
_exptl_absorpt_coefficient_mu    3.649
_exptl_absorpt_correction_T_max  1
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        CrysAlisPro, Oxford Diffraction Ltd.,
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;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_description       stick
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_refine_ls_restrained_S_all      1.051
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_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0733P)^2^+0.2055P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1257
_refine_ls_wR_factor_ref         0.1423
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6239
_reflns_number_total             7949
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02522j2.cif
_cod_data_source_block           Cu2Cr2_(4)
_cod_database_code               7043930
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              2351