New Charge-transfer Salts Based on Unsymmetrical Donor DMET and Metal Complex Anions: (DMET)3[Cr(isoq)2(NCS)4] and (DMET)3[Cr(phen)(NCS)4]·CH3CN
Umemiya, Masamichi; Goto, Makoto; Kobayashi, Norihito; Takaishi, Shinya; Kajiwara, Takashi; Yamashita, Masahiro; Miyasaka, Hitoshi; Sugiura, Ken-ichi; Watanabe, Harutaka; Suzuki, Daichi; Ito, Hiroshi; Kuroda, Shin-ichi; Chemistry Letters 35 (2006) 368–; doi:10.1246/cl.2006.368

data_8000106
_publ_section_title
;
 New Charge-transfer Salts Based on Unsymmetrical Donor DMET and Metal
 Complex Anions: (DMET)3[Cr(isoq)2(NCS)4] and
 (DMET)3[Cr(phen)(NCS)4]&#x00B7;CH3CN
;
_journal_issue                   4
_journal_name_full               'Chemistry Letters'
_journal_page_first              368
_journal_paper_doi               10.1246/cl.2006.368
_journal_volume                  35
_journal_year                    2006
_chemical_formula_sum            'C52 H44 Cr N6 S16 Se6'
_chemical_formula_weight         1791.65
_space_group_IT_number           2
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.746(2)
_cell_angle_beta                 90.014(2)
_cell_angle_gamma                102.169(2)
_cell_formula_units_Z            1
_cell_length_a                   7.8600(8)
_cell_length_b                   9.1687(9)
_cell_length_c                   22.544(2)
_cell_measurement_temperature    120(2)
_cell_volume                     1568.8(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            15858
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         0.91
_exptl_absorpt_coefficient_mu    4.239
_exptl_absorpt_correction_T_max  0.8160
_exptl_absorpt_correction_T_min  0.3185
_exptl_crystal_density_diffrn    1.896
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             882
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         7128
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          3.513
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0513P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1106
_reflns_number_gt                5014
_reflns_number_total             7128
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            35-368sup1.cif
_cod_data_source_block           0908
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
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_cod_database_code               8000106