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_4071782
_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           2
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                77.630(6)
_cell_angle_beta                 65.729(5)
_cell_angle_gamma                88.019(6)
_cell_formula_units_Z            2
_cell_length_a                   9.7773(15)
_cell_length_b                   11.3376(17)
_cell_length_c                   11.7186(18)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.1
_cell_measurement_theta_min      1.8
_cell_volume                     1154.6(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.919
_diffrn_measured_fraction_theta_max 0.919
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_sigmaI/netI    0.1173
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
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_diffrn_reflns_theta_full        28.10
_diffrn_reflns_theta_max         28.10
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    5.019
_exptl_absorpt_correction_T_max  0.778
_exptl_absorpt_correction_T_min  0.577
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
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_refine_ls_extinction_method     none
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_refine_ls_number_parameters     277
_refine_ls_number_reflns         5172
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_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1159
_refine_ls_R_factor_gt           0.0677
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1028P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1773
_reflns_number_gt                3590
_reflns_number_total             5172
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800384z_si_002.cif
_cod_data_source_block           pl349_0m
_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.

'_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      P-1
_cod_database_code               4071782