Bis[1,3-bis(2,4,6-trimethylphenyl)-2,3-dihydro-1<i>H</i>-imidazol-2-ylidene]dichloridodinitrosyltungsten(II) tetrahydrofuran-<i>d</i>~8~ monosolvate
Fraga-Hernández, Javier; Blacque, Olivier; Berke, Heinz; Acta Crystallographica Section E 67 (2011) m31–; doi:10.1107/S1600536810050099

data_2228704
_publ_section_title
;
 Bis[1,3-bis(2,4,6-trimethylphenyl)-2,3-dihydro-1<i>H</i>-imidazol-2-ylidene]dichloridodinitrosyltungsten(II)
 tetrahydrofuran-<i>d</i>~8~ monosolvate
;
_journal_coeditor_code           FJ2368
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m31
_journal_paper_doi               10.1107/S1600536810050099
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[W Cl2 (N O)2 (C21 H24 N2)2], C4 D8 O'
_chemical_formula_moiety         'C42 H48 Cl2 N6 O2 W, C4 D8 O'
_chemical_formula_sum            'C46 H48 Cl2 D8 N6 O3 W'
_chemical_formula_weight         1003.72
_chemical_name_systematic
;
Bis[1,3-bis(2,4,6-trimethylphenyl)-2,3-dihydro-1<i>H</i>-imidazol-
2-ylidene]dichloridodinitrosyltungsten(II) tetrahydrofuran-<i>d</i>~8~
monosolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                81.245(8)
_cell_angle_beta                 72.473(7)
_cell_angle_gamma                68.983(7)
_cell_formula_units_Z            2
_cell_length_a                   11.3861(7)
_cell_length_b                   13.0517(9)
_cell_length_c                   17.0448(11)
_cell_measurement_reflns_used    7997
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      30.3
_cell_measurement_theta_min      2.95
_cell_volume                     2251.9(3)
_computing_cell_refinement       'CELL in IPDS Software (Stoe & Cie, 1999)'
_computing_data_collection       'EXPOSE in IPDS Software (Stoe & Cie, 1999)'
_computing_data_reduction
'INTEGRATE in IPDS Software (Stoe & Cie, 1999)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008), WinGX (Farrugia, 1999) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '\f oscillation scan'
_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  0.0464
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            44725
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.95
_diffrn_standards_decay_%        0
_diffrn_standards_number         331
_exptl_absorpt_coefficient_mu    2.73
_exptl_absorpt_correction_T_max  0.816
_exptl_absorpt_correction_T_min  0.568
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(Coppens <i>et al.</i>, 1965)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.48
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.995
_refine_diff_density_min         -0.415
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         7466
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0434P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0757
_reflns_number_gt                6365
_reflns_number_total             7466
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2368.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C46 H48 D8 Cl2 N6 O3 W'
_cod_database_code               2228704
_cod_database_fobs_code          2228704