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_7057450
_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            'C52 H42 Cr2 N8 O31.5 Ta2'
_chemical_formula_weight         1748.84
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-03-13T10:10:46-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2017-11-23 deposited with the CCDC.
2018-05-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 115.430(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   20.224(5)
_cell_length_b                   17.273(5)
_cell_length_c                   18.775(5)
_cell_measurement_reflns_used    42339
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      75.7442
_cell_measurement_theta_min      3.5189
_cell_volume                     5923(3)
_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    'VESTA (Momma, Izumi, 2011)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 10.4323
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Xcalibur, Ruby, Nova'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0514587
_diffrn_orient_matrix_UB_12      0.0733517
_diffrn_orient_matrix_UB_13      -0.0160967
_diffrn_orient_matrix_UB_21      0.0654449
_diffrn_orient_matrix_UB_22      0.0409402
_diffrn_orient_matrix_UB_23      0.0656727
_diffrn_orient_matrix_UB_31      0.036385
_diffrn_orient_matrix_UB_32      0.029977
_diffrn_orient_matrix_UB_33      -0.0504275
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54179
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            69042
_diffrn_reflns_theta_full        75.92
_diffrn_reflns_theta_max         75.92
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    10.485
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.45287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.961
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedra
_exptl_crystal_F_000             3424
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.294
_refine_diff_density_min         -1.542
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     899
_refine_ls_number_reflns         12277
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0495P)^2^+24.6997P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.0986
_reflns_number_gt                12035
_reflns_number_total             12277
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8nj01493k2.cif
_cod_data_source_block           new
_cod_depositor_comments
'Adding full bibliography for 7057450--7057451.cif.'
_cod_original_formula_sum        'C52 H42 Cr2 N8 O31.50 Ta2'
_cod_database_code               7057450