Bis[1,3-bis(2,4,6-trimethylphenyl)-2,3-dihydro-1<i>H</i>-imidazol-2-ylidene]dinitrosyl(tetrahydroborato-κ^2^<i>H</i>,<i>H</i>')tungsten(0)
Fraga-Hernández, Javier; Blacque, Olivier; Berke, Heinz; Acta Crystallographica Section E 67 (2011) m94–m95; doi:10.1107/S1600536810052426

data_2228709
_publ_section_title
;
 Bis[1,3-bis(2,4,6-trimethylphenyl)-2,3-dihydro-1<i>H</i>-imidazol-2-ylidene]dinitrosyl(tetrahydroborato-\k^2^<i>H</i>,<i>H</i>')tungsten(0)
;
_journal_coeditor_code           FJ2374
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m94
_journal_page_last               m95
_journal_paper_doi               10.1107/S1600536810052426
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[W (B H4) (C21 H24 N2)2 (N O)2]'
_chemical_formula_moiety         'C42 H52 B N6 O2 W'
_chemical_formula_sum            'C42 H52 B N6 O2 W'
_chemical_formula_weight         867.56
_chemical_name_systematic
;
Bis[1,3-bis(2,4,6-trimethylphenyl)-2,3-dihydro-1<i>H</i>-imidazol-2-
ylidene]dinitrosyl(tetrahydroborato-\k^2^<i>H</i>,<i>H</i>')tungsten(0)
;
_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'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 97.643(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.7322(13)
_cell_length_b                   11.2183(5)
_cell_length_c                   15.0522(8)
_cell_measurement_reflns_used    7998
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2.5
_cell_volume                     4139.2(4)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0721
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            48806
_diffrn_reflns_theta_full        28.01
_diffrn_reflns_theta_max         28.01
_diffrn_reflns_theta_min         2.46
_diffrn_standards_decay_%        0
_diffrn_standards_number         302
_exptl_absorpt_coefficient_mu    2.832
_exptl_absorpt_correction_T_max  0.725
_exptl_absorpt_correction_T_min  0.551
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(Coppens <i>et al.</i>, 1965)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1764
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.065
_refine_diff_density_min         -0.601
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         9946
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0497P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1132
_reflns_number_gt                5931
_reflns_number_total             9946
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fj2374.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2228709
_cod_database_fobs_code          2228709