Isoselenocarbonyls via acetylenic C‒Se activation
Caldwell, Lorraine M.; Hill, Anthony F.; Wagler, Jörg; Willis, Anthony C.; Dalton Transactions  (2008) 3538–3541; doi:10.1039/b807731m

data_7004470
_publ_section_title
;
 Isoselenocarbonyls via acetylenic C--Se activation
;
_journal_issue                   27
_journal_name_full               'Dalton Transactions'
_journal_page_first              3538
_journal_page_last               3541
_journal_paper_doi               10.1039/b807731m
_journal_year                    2008
_chemical_formula_moiety
'C60 H61 B Mo N6 O2 P2 Pt Se, 1.55(C H2 Cl2), 2(C2 H6 O), 1.5(H2 O)'
_chemical_formula_sum            'C65.55 H79.1 B Cl3.1 Mo N6 O5.5 P2 Pt Se'
_chemical_formula_weight         1591.68
_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                80.7460(10)
_cell_angle_beta                 82.3510(10)
_cell_angle_gamma                81.4700(10)
_cell_formula_units_Z            2
_cell_length_a                   11.60970(10)
_cell_length_b                   14.8220(2)
_cell_length_c                   21.5820(3)
_cell_measurement_reflns_used    251099
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      30.508
_cell_measurement_theta_min      2.546
_cell_volume                     3602.15(8)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius 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  0.0617
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            86507
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    2.828
_exptl_absorpt_correction_T_max  0.795
_exptl_absorpt_correction_T_min  0.576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SORTAV
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.920
_refine_diff_density_min         -1.093
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         20996
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0464P)^2^+3.9062P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0943
_reflns_number_gt                17466
_reflns_number_total             20996
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b807731m.txt
_cod_data_source_block           jw_lc00102
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C65.55 H79.10 B Cl3.10 Mo N6 O5.50 P2 Pt Se'
_cod_database_code               7004470