Tetramethylcyclopentadienylselenium derivatives.
Ford, Susan; Hofmann, Marco; Morley, Christopher P.; Roberts, John L.; Di Vaira, Massimo; Organic & biomolecular chemistry 3 (2005) 3990–3995; doi:10.1039/b510981g

data_7150289
_publ_section_title
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 Tetramethylcyclopentadienylselenium derivatives.
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_journal_issue                   21
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              3990
_journal_page_last               3995
_journal_paper_doi               10.1039/b510981g
_journal_volume                  3
_journal_year                    2005
_chemical_formula_moiety         'C9 H12 Se'
_chemical_formula_sum            'C9 H12 Se'
_chemical_formula_weight         199.15
_chemical_name_common
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1,4,5,6,7,10,11,12-octamethyltricyclo(7.3.0.0)-2,8-
diselenadodeca-3,5,9,11-tetraene
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_chemical_name_systematic
;
1,4,5,6,7,10,11,12-octamethyltricyclo[7.3.0.0]-
2,8-diselenadodeca-3,5,9,11-tetraene
;
_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                62.64(3)
_cell_angle_beta                 84.18(3)
_cell_angle_gamma                67.59(3)
_cell_formula_units_Z            2
_cell_length_a                   7.325(2)
_cell_length_b                   8.283(3)
_cell_length_c                   8.758(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.0
_cell_measurement_theta_min      12.0
_cell_volume                     434.5(3)
_computing_cell_refinement       'Nonius software'
_computing_data_collection       'Nonius software'
_computing_data_reduction        'Nonius software'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Giacovazzo et al., 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius CAD4 diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2339
_diffrn_reflns_theta_full        27.98
_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_min         2.63
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 300
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    4.244
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.739
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             200
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       0.006(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         2074
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0410P)^2^+0.8354P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1201
_reflns_number_gt                1564
_reflns_number_total             2074
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b510981g.txt
_cod_data_source_block           tricyse
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'psi-scans' was replaced
with 'psi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
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_cod_original_cell_volume        434.5(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7150289