Strong magnetic exchange coupling in the cyano-bridged coordination clusters [(PY5Me2)4V4M(CN)6]5+ (M = Cr, Mo).
Freedman, Danna E; Jenkins, David M; Long, Jeffrey R; Chemical communications (Cambridge, England) 34 (2009) 4829–4831; doi:10.1039/b908736b

data_7104668
_publ_section_title
;
 Strong magnetic exchange coupling in the cyano-bridged coordination
 clusters [(PY5Me2)4V4M(CN)6]5+ (M = Cr, Mo).
;
_journal_issue                   32
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4829
_journal_page_last               4831
_journal_paper_doi               10.1039/b908736b
_journal_volume                  34
_journal_year                    2009
_chemical_formula_sum            'C135 H100 F28 Mo N33 O0.5 P5 V4'
_chemical_formula_weight         3179.03
_chemical_name_systematic
;
?
;
_space_group_IT_number           140
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2c'
_symmetry_space_group_name_H-M   'I 4/m c m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.492(2)
_cell_length_b                   33.492(2)
_cell_length_c                   29.015(4)
_cell_measurement_reflns_used    6229
_cell_measurement_temperature    140
_cell_measurement_theta_max      37.486
_cell_measurement_theta_min      4.440
_cell_volume                     32546(5)
_computing_cell_refinement       'Bruker SAINT v6.36'
_computing_data_collection       'Bruker SMART v5.054d'
_computing_data_reduction        'Bruker SAINT v6.36'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      140
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       \w/2\q-scans
_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  0.0897
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            63396
_diffrn_reflns_theta_full        21.99
_diffrn_reflns_theta_max         21.99
_diffrn_reflns_theta_min         2.22
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.432
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.856970
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             12848
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .05
_refine_diff_density_max         1.429
_refine_diff_density_min         -1.296
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         5259
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.041
_refine_ls_R_factor_all          0.1317
_refine_ls_R_factor_gt           0.0954
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2711
_refine_ls_wR_factor_ref         0.2883
_reflns_number_gt                3644
_reflns_number_total             5259
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b908736b.txt
_cod_data_source_block           df93a
_cod_original_sg_symbol_H-M      I4/mcm
_cod_original_formula_sum        'C135 H100 F28 Mo N33 O0.50 P5 V4'
_cod_database_code               7104668