Record antiferromagnetic coupling for a 3d/4d cyanide-bridged compound.
Pinkowicz, Dawid; Southerland, Heather; Wang, Xin-Yi; Dunbar, Kim R.; Journal of the American Chemical Society 136 (2014) 9922–9924; doi:10.1021/ja5044352

data_4122135
_publ_section_title
;
 Record antiferromagnetic coupling for a 3d/4d cyanide-bridged compound.
;
_journal_issue                   28
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9922
_journal_page_last               9924
_journal_paper_doi               10.1021/ja5044352
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C124 H96 Mo2 N26 O12 V3'
_chemical_formula_weight         2486.97
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.171(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.550(3)
_cell_length_b                   25.687(4)
_cell_length_c                   24.744(4)
_cell_measurement_temperature    110(2)
_cell_volume                     12300(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1307
_diffrn_reflns_av_sigmaI/netI    0.1186
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            112421
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.487
_exptl_absorpt_correction_T_max  0.9529
_exptl_absorpt_correction_T_min  0.8597
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             5084
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.962
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1504
_refine_ls_number_reflns         21612
_refine_ls_number_restraints     110
_refine_ls_restrained_S_all      1.196
_refine_ls_R_factor_all          0.2270
_refine_ls_R_factor_gt           0.0979
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0843P)^2^+171.2929P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2213
_refine_ls_wR_factor_ref         0.3480
_reflns_number_gt                10307
_reflns_number_total             21612
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ja5044352_si_001.cif
_cod_data_source_block           v3mo2
_cod_depositor_comments          'Adding full bibliography for 4122135.cif.'
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4122135