Tungsten-Mediated Selective Ring Opening of Vinylcyclopropanes
Pienkos, Jared A.; Knisely, Anne T.; Liebov, Benjamin K.; Teran, Victor; Zottig, Victor E.; Sabat, Michal; Myers, William H.; Harman, W. Dean; Organometallics 33 (2014) 267–; doi:10.1021/om4010115

data_4082604
_publ_section_title
;
 Tungsten-Mediated Selective Ring Opening of Vinylcyclopropanes
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              267
_journal_paper_doi               10.1021/om4010115
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C26 H39 B F3 N10 O4 P S W'
_chemical_formula_weight         870.36
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 107.9670(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9970(5)
_cell_length_b                   23.0181(11)
_cell_length_c                   15.5283(8)
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      32.60
_cell_measurement_theta_min      2.33
_cell_volume                     3399.0(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'Bruker Kappa Duo CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0158
_diffrn_reflns_av_unetI/netI     0.0148
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            39134
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         32.633
_diffrn_reflns_theta_min         1.638
_exptl_absorpt_coefficient_mu    3.572
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6021
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.280
_refine_diff_density_max         0.891
_refine_diff_density_min         -1.178
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.222
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         11648
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.222
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_gt           0.0209
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0098P)^2^+3.5875P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0449
_refine_ls_wR_factor_ref         0.0454
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11076
_reflns_number_total             11648
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om4010115_si_002.cif
_cod_data_source_block           C26H39BF3N10O4PSW
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4082604
_shelx_estimated_absorpt_t_min   0.302
_shelx_estimated_absorpt_t_max   0.435