Investigations Directed at Catalytic Carbon−Carbon and Carbon−Oxygen Bond Formation via C−H Bond Activation
Blackmore, Ian J.; Semiao, Christopher J.; Buschhaus, Miriam S. A.; Patrick, Brian O.; Legzdins, Peter; Organometallics 26 (2007) 4881–; doi:10.1021/om700583q

data_4073721
_publ_section_title
;
 Investigations Directed at Catalytic Carbon&#x2212;Carbon and
 Carbon&#x2212;Oxygen Bond Formation via C&#x2212;H Bond Activation
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              4881
_journal_paper_doi               10.1021/om700583q
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C16 H33 N4 O P W'
_chemical_formula_sum            'C16 H33 N4 O P W'
_chemical_formula_weight         512.28
_chemical_name_common            cis-Cp*W(NO)[eta2-(CH2NMe)P(NMe2)2](H)
_chemical_name_systematic
;
 ?
;
_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'
_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                 109.499(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.711(2)
_cell_length_b                   7.7716(8)
_cell_length_c                   17.039(2)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      55.6
_cell_measurement_theta_min      2.5
_cell_volume                     1961.1(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0621
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26735
_diffrn_reflns_theta_full        27.82
_diffrn_reflns_theta_max         27.82
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    5.981
_exptl_absorpt_correction_T_max  0.4077
_exptl_absorpt_correction_T_min  0.1270
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.079
_refine_diff_density_min         -2.373
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         4580
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0295
_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^)+(0.0306P)^2^+4.5800P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0791
_reflns_number_gt                3937
_reflns_number_total             4580
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700583q-file001.cif
_cod_data_source_block           pl336
_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/c
_cod_database_code               4073721