<i>N,N,N</i>',<i>N</i>'-Tetramethylethane-1,2-diaminium tri-μ-chloro-bis[(<i>N,N,N</i>',<i>N</i>'-tetramethylethane-1,2-diamine)vanadium(II)] tetraphenylborate tetrahydrofuran solvate
Raimondi, Angela Cristina; Hasegawa, Tai; Nunes, Fábio Souza; Acta Crystallographica Section E 60 (2004) m1010–m1012; doi:10.1107/S1600536804015004

data_2203962
_publ_section_title
;<i>N,N,N</i>',<i>N</i>'-Tetramethylethane-1,2-diaminium
 tri-\m-chloro-bis[(<i>N,N,N</i>',<i>N</i>'-tetramethylethane-1,2-diamine)vanadium(II)]
 tetraphenylborate tetrahydrofuran solvate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1010
_journal_page_last               m1012
_journal_paper_doi               10.1107/S1600536804015004
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac
'(C6 H18 N2) [V2 Cl5 (C6 H16 N2)2] (C24 H20 B), C4 H8 O'
_chemical_formula_moiety
;
C12 H32 Cl5 N4 V2 1+, C24 H20 B 1-, C6 H18 N2, C4 H8 O
/bin/sh: line 1: C12: command not found
;
_chemical_formula_structural
'C12 H32 Cl5 N4 V2, C24 H20 B, C6 H18 N2, C4 H8 O'
_chemical_formula_sum            'C46 H78 B Cl5 N6 O V2'
_chemical_formula_weight         1021.08
_chemical_name_common
;
 [(tmedaH2){V2Cl5(tmeda)2}][BPh4].(THF)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                102.125(14)
_cell_angle_beta                 98.065(17)
_cell_angle_gamma                92.267(11)
_cell_formula_units_Z            2
_cell_length_a                   9.3902(17)
_cell_length_b                   14.9426(13)
_cell_length_c                   19.455(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      10
_cell_measurement_theta_min      7.3
_cell_volume                     2635.8(8)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       'non-profiled \w/2\q'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_sigmaI/netI    0.0526
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9241
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        4
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.475
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         9241
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.058P)^2^+1.5496P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1182
_reflns_number_gt                6586
_reflns_number_total             9241
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn6256.cif
_cod_data_source_block           I
_cod_database_code               2203962
_cod_database_fobs_code          2203962