[<i>N</i>,<i>N</i>'-Bis(trimethylsilyl)-<i>o</i>-phenylenediamido](1,4-butanediyl)(phenylimido)tungsten(VI), a Deactivation Product from Olefin Metathesis Polymerization
Wang, Shu-Yu S.; Boncella, James M.; Abboud, Khalil A.; Acta Crystallographica Section C 54 (1998) IUC9800035–; doi:10.1107/S010827019809948X

data_2007556
_publ_section_title
;[<i>N</i>,<i>N</i>'-Bis(trimethylsilyl)-<i>o</i>-phenylenediamido](1,4-butanediyl)(phenylimido)tungsten(VI),
 a Deactivation Product from Olefin Metathesis Polymerization
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9800035
_journal_paper_doi               10.1107/S010827019809948X
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[W (C4 H8) (C6 H5 N) (C12 H22 N2 Si2 )]'
_chemical_formula_sum            'C22 H35 N3 Si2 W'
_chemical_formula_weight         581.56
_chemical_name_systematic
;
 ?
;
_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           SHELXL-97
_cell_angle_alpha                104.4710(10)
_cell_angle_beta                 97.9540(10)
_cell_angle_gamma                102.2470(10)
_cell_formula_units_Z            2
_cell_length_a                   9.21180(10)
_cell_length_b                   12.0569(2)
_cell_length_c                   12.0845(2)
_cell_measurement_temperature    173(2)
_cell_volume                     1243.77(3)
_computing_cell_refinement       'Siemens SMART & SAINT, (Siemens, 1995)'
_computing_data_collection       'Siemens SMART, (Siemens, 1995)'
_computing_data_reduction        'Siemens SHELXTL5, (Sheldrick, 1995)'
_computing_molecular_graphics    'Siemens SHELX-97'
_computing_publication_material  'Siemens SHELX-97'
_computing_structure_refinement  'Siemens SHELX-97'
_computing_structure_solution    'Siemens SHELX-97, (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.852
_diffrn_measurement_device_type  'Siemens SMART platform / CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus Sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8213
_diffrn_reflns_theta_full        20.80
_diffrn_reflns_theta_max         26.92
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        '< 1'
_exptl_absorpt_coefficient_mu    4.752
_exptl_absorpt_correction_T_max  0.578
_exptl_absorpt_correction_T_min  0.437
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS, Blessing 1995)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.95
_refine_diff_density_min         -0.78
_refine_ls_extinction_coef       0.0010(2)
_refine_ls_extinction_method     SHELX-97
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4600
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_obs          .0244
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0250P)^2^+0.5695P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .0564
_refine_ls_wR_factor_ref         0.0588
_reflns_number_gt                4204
_reflns_number_total             4600
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            qb0044.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0250P)^2^+0.5695P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0250P)^2^+0.5695P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2007556