A Bridging Selenoacyl Complex via Alkynylselenolatoalkylidyne Rearrangement
Caldwell, Lorraine M.; Cordiner, Richard L.; Hill, Anthony F.; Wagler, Jörg; Organometallics 29 (2010) 1526–; doi:10.1021/om901079n

data_4067693
_publ_section_title
;
 A Bridging Selenoacyl Complex via Alkynylselenolatoalkylidyne
 Rearrangement
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1526
_journal_paper_doi               10.1021/om901079n
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C41 H46 B Cl Mo N6 O2 P Rh Se Si, C H2 Cl2'
_chemical_formula_sum            'C42 H48 B Cl3 Mo N6 O2 P Rh Se Si'
_chemical_formula_weight         1122.89
_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                91.0000(10)
_cell_angle_beta                 98.0050(10)
_cell_angle_gamma                100.5770(10)
_cell_formula_units_Z            2
_cell_length_a                   9.96530(10)
_cell_length_b                   15.1096(2)
_cell_length_c                   15.8416(3)
_cell_measurement_reflns_used    62211
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      39.389
_cell_measurement_theta_min      2.546
_cell_volume                     2319.65(6)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        Scalepack
_computing_molecular_graphics    'ORTEP32 for windows (Farugia)'
_computing_publication_material  'Ciftab (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nomius Kappa CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0595
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            87052
_diffrn_reflns_theta_full        37.00
_diffrn_reflns_theta_max         37.00
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    1.686
_exptl_absorpt_correction_T_max  0.694
_exptl_absorpt_correction_T_min  0.589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SORTAV
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.891
_refine_diff_density_min         -1.119
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         23522
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0326
_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^)+(0.0328P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0733
_reflns_number_gt                18210
_reflns_number_total             23522
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om901079n_si_001.cif
_cod_data_source_block           rc01101
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4067693