Transformations of Cyclic Olefins Mediated by Tungsten Nitrosyl Complexes
Buschhaus, Miriam S. A.; Pamplin, Craig B.; Blackmore, Ian J.; Legzdins, Peter; Organometallics 27 (2008) 4724–; doi:10.1021/om800384z

data_4071783
_publ_section_title
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 Transformations of Cyclic Olefins Mediated by Tungsten Nitrosyl Complexes
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              4724
_journal_paper_doi               10.1021/om800384z
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         'C26 H41 N O W'
_chemical_formula_sum            'C26 H41 N O W'
_chemical_formula_weight         567.45
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.7810(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.6050(5)
_cell_length_b                   8.6048(3)
_cell_length_c                   20.1135(7)
_cell_measurement_reflns_used    16773
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      33.4
_cell_measurement_theta_min      2.6
_cell_volume                     2393.14(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.840
_diffrn_measured_fraction_theta_max 0.840
_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  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            36804
_diffrn_reflns_theta_full        35.61
_diffrn_reflns_theta_max         35.61
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    4.843
_exptl_absorpt_correction_T_max  0.1836
_exptl_absorpt_correction_T_min  0.1006
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         2.933
_refine_diff_density_min         -1.684
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         9241
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0373P)^2^+4.2692P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0864
_reflns_number_gt                7366
_reflns_number_total             9241
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800384z_si_003.cif
_cod_data_source_block           pl320_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P21/a
_cod_database_code               4071783