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_7117485
_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            'C28 H60 Cr2 Nb2 O30 S10'
_chemical_formula_weight         1487.18
_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   geom
_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                98.122(6)
_cell_angle_beta                 116.838(7)
_cell_angle_gamma                94.962(5)
_cell_formula_units_Z            1
_cell_length_a                   11.4285(7)
_cell_length_b                   12.1741(9)
_cell_length_c                   12.1850(10)
_cell_measurement_reflns_used    2232
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.5810
_cell_measurement_theta_min      2.3710
_cell_volume                     1475.7(2)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.969
_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  0.0525
_diffrn_reflns_av_unetI/netI     0.0846
_diffrn_reflns_laue_measured_fraction_full 0.980
_diffrn_reflns_laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9435
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.630
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.171
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'Sun May 03 19:25:34 2015'
;
_exptl_crystal_colour            'Emerald Green'
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_description       Tabular
_exptl_crystal_F_000             758
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method 'Slow Diffusion'
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.980
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5834
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0689P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1532
_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                4357
_reflns_number_total             5834
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc04285b2.cif
_cod_data_source_block           shelx_a
_cod_database_code               7117485
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.835
_shelx_estimated_absorpt_t_max   0.912
_shelx_res_checksum              46815
_shelx_hkl_checksum              26928