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_7043929
_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            'C39 H26 Cr N6 O12 Zn'
_chemical_formula_weight         912.05
_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                64.436(5)
_cell_angle_beta                 84.222(5)
_cell_angle_gamma                81.314(5)
_cell_formula_units_Z            2
_cell_length_a                   11.415(5)
_cell_length_b                   13.771(5)
_cell_length_c                   13.822(5)
_cell_measurement_reflns_used    7903
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.93
_cell_measurement_theta_min      3.55
_cell_volume                     1936.0(13)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_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    'SIR92 (Altomare, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.978
_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  0.0341
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19567
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.680
_diffrn_reflns_theta_max         75.926
_diffrn_reflns_theta_min         3.547
_exptl_absorpt_coefficient_mu    3.717
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.92213
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
        (compiled Jan  5 2010,16:28:46)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             928
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.028
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         7904
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1325P)^2^+0.1720P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1699
_refine_ls_wR_factor_ref         0.1776
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7159
_reflns_number_total             7904
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02522j2.cif
_cod_data_source_block           Zn2Cr2_(5)
_cod_database_code               7043929
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.606
_shelx_estimated_absorpt_t_max   0.836
_shelx_res_checksum              42548