The first bis(imido) transition metal Schiff-base complexes
Motevalli, Majid; Parkin, Bernadeta C.; Ramnauth, Ramkrishna; Sullivan, Alice C.; Journal of the Chemical Society, Dalton Transactions  (2000) 2661–; doi:10.1039/b005043l

data_7010003
_publ_section_title
;
 The first bis(imido) transition metal Schiff-base complexes
;
_journal_issue                   16
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2661
_journal_paper_doi               10.1039/b005043l
_journal_year                    2000
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C40 H64 N4 O2 W1'
_chemical_formula_structural     'C40 H64 O2 N4 W'
_chemical_formula_sum            'C40 H64 N4 O2 W'
_chemical_formula_weight         816.8
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_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_conform_dict_location     ftp://ftp.iucr.org/cifdics/cif_core2.1beta.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1beta3
_audit_creation_date             2000-01-12T10:55:04-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                114.95(5)
_cell_angle_beta                 84.79(5)
_cell_angle_gamma                98.11(5)
_cell_formula_units_Z            2
_cell_length_a                   10.760(4)
_cell_length_b                   14.371(8)
_cell_length_c                   14.981(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    453(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     0.71073
_cell_volume                     2078(2)
_computing_cell_refinement       'CAD4/PC(Enraf Nonius, 1992)'
_computing_data_collection       'CAD4/PC (Enraf Nonius, 1992)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      453(2)
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_orient_matrix_type
;
  x-axis points to radiation source
  the matrix is specified in reciprocal space
;
_diffrn_orient_matrix_UB_11      0.45144E-1
_diffrn_orient_matrix_UB_12      0.70831E-1
_diffrn_orient_matrix_UB_13      0.17287E-1
_diffrn_orient_matrix_UB_21      -0.81845E-1
_diffrn_orient_matrix_UB_22      0.02727
_diffrn_orient_matrix_UB_23      0.4019E-2
_diffrn_orient_matrix_UB_31      -0.9435E-2
_diffrn_orient_matrix_UB_32      0.14115E-1
_diffrn_orient_matrix_UB_33      0.71463E-1
_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    0.0376
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7290
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.5
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.814
_exptl_absorpt_correction_T_max  0.5397
_exptl_absorpt_correction_T_min  0.2267
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
        Number of psi-scan sets used was   3
        Theta correction was applied.
        Averaged transmission function was used.
        No Fourier smoothing was applied.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.936
_refine_diff_density_min         -2.927
_refine_diff_density_rms         0.289
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         7290
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0659
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2139
_refine_ls_wR_factor_ref         0.2232
_reflns_number_gt                6513
_reflns_number_total             7290
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b005043l.txt
_cod_data_source_block           1rr12
_cod_original_cell_volume        2078.1(19)
_cod_database_code               7010003
_exptl_absorpt_factor_mur        0.585
_exptl_absorpt_correction_t_ave  0.4798
_diffrn_standards_decay_corr_max 2.813
_diffrn_standards_decay_corr_min 0.547