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_7043932
_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 Mn N6 O12'
_chemical_formula_weight         901.62
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2017-07-30 deposited with the CCDC.
2017-08-07 downloaded from the CCDC.
;
_cell_angle_alpha                64.14(4)
_cell_angle_beta                 81.66(6)
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_cell_length_b                   13.653(15)
_cell_length_c                   13.802(16)
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_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      2.3101
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_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker Instrument Service v4.2.2'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'Sir 92'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type
'D8 Venture Bruker with double microsource Ag-Mo'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1228
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_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
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_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            90151
_diffrn_reflns_point_group_measured_fraction_full 0.996
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_diffrn_reflns_theta_min         2.318
_exptl_absorpt_coefficient_mu    0.697
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            red
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0714P)^2^+7.6565P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.2105
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6198
_reflns_number_total             8758
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02522j2.cif
_cod_data_source_block           Mn2Cr2_(1)
_cod_database_code               7043932
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              33969