First crystal structures of oxo-bridged [CrIIITaV] dinuclear complexes: spectroscopic, magnetic and theoretical investigations of the Cr‒O‒Ta core
Androš Dubraja, Lidija; Jurić, Marijana; Lafargue-Dit-Hauret, William; Pajić, Damir; Zorko, Andrej; Ozarowski, Andrew; Rocquefelte, Xavier; New Journal of Chemistry 42 (2018) 10912–; doi:10.1039/C8NJ01493K

data_7057451
_publ_section_title
;
 First crystal structures of oxo-bridged [CrIIITaV] dinuclear complexes:
 spectroscopic, magnetic and theoretical investigations of the Cr--O--Ta
 core
;
_journal_issue                   13
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10912
_journal_paper_doi               10.1039/C8NJ01493K
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C39 H29 Cr N6 O21.5 Ta'
_chemical_formula_weight         1158.63
_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
;
2018-03-26 deposited with the CCDC.
2018-05-21 downloaded from the CCDC.
;
_cell_angle_alpha                88.151(8)
_cell_angle_beta                 82.753(8)
_cell_angle_gamma                78.767(9)
_cell_formula_units_Z            2
_cell_length_a                   10.798(2)
_cell_length_b                   10.916(2)
_cell_length_c                   18.810(3)
_cell_measurement_reflns_used    226
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.6732
_cell_measurement_theta_min      3.5175
_cell_volume                     2157.2(7)
_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, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution
;SIR92: Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A.,
 Burla, M. C., Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435.
;
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_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  0.0996
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            143881
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.225
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         2.104
_exptl_absorpt_coefficient_mu    2.854
_exptl_absorpt_correction_T_max  0.76479
_exptl_absorpt_correction_T_min  0.57463
_exptl_absorpt_correction_type   'Numerical Mu From Formula'
_exptl_absorpt_process_details
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_description       stick
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.275
_exptl_crystal_size_mid          0.209
_exptl_crystal_size_min          0.158
_refine_diff_density_max         3.874
_refine_diff_density_min         -1.947
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         9849
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0411
_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^)+(0.0572P)^2^+5.6707P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1099
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8629
_reflns_number_total             9849
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj01493k2.cif
_cod_data_source_block           CrterpyTaox
_cod_depositor_comments
'Adding full bibliography for 7057450--7057451.cif.'
_cod_original_formula_sum        'C39 H29 Cr N6 O21.50 Ta'
_cod_database_code               7057451
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              43658