Relatively strong intramolecular antiferromagnetic coupling in a neutral CrIII2NbV2 heterobimetallic molecular square
Willian X. C. Oliveira; Cynthia L. M. Pereira; Carlos B. Pinheiro; Joan Cano; Francesc Lloret; Miguel Julve; Chem.Commun. 51 (2015) 11806–; doi:10.1039/C5cc04285B

data_7117484
_publ_section_title
;
 Relatively strong intramolecular antiferromagnetic coupling in a neutral
 CrIII2NbV2 heterobimetallic molecular square
;
_journal_name_full               Chem.Commun.
_journal_page_first              11806
_journal_paper_doi               10.1039/C5cc04285B
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C34 H30 N5 Nb O13'
_chemical_formula_weight         809.54
_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-2014/7
_audit_update_record
;
2015-05-24 deposited with the CCDC.
2015-06-09 downloaded from the CCDC.
;
_cell_angle_alpha                78.587(9)
_cell_angle_beta                 78.363(11)
_cell_angle_gamma                70.115(10)
_cell_formula_units_Z            2
_cell_length_a                   8.9340(12)
_cell_length_b                   11.3774(10)
_cell_length_c                   17.883(2)
_cell_measurement_reflns_used    3237
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.3230
_cell_measurement_theta_min      2.4440
_cell_volume                     1657.6(3)
_computing_cell_refinement       'CysAlisPro 171.37.34b'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'CysAlisPro 171.37.34b'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SuperFlip (Palatinus & Chapius, 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Saxi-CrysAlisPro-abstract goniometer imported S'
_diffrn_measurement_method       '\w and \p scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0690
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17278
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         2.581
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.442
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95299
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'Mon May 04 20:58:25 2015'
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             828
_exptl_crystal_recrystallization_method 'Slow diffusion'
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.997
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         6757
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.240
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0447
_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^)+(0.0487P)^2^+0.0789P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1086
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5150
_reflns_number_total             6757
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc04285b2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        1657.6(4)
_cod_database_code               7117484
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.909
_shelx_estimated_absorpt_t_max   0.949
_shelx_res_checksum              82448
_shelx_hkl_checksum              34155