A <i>cis</i>,<i>trans</i>,<i>cis</i>,<i>cis</i>-[4.5.5.5]Fenestrane Derivative
Thommen, M.; Keese, R.; Förtsch, M.; Acta Crystallographica Section C 52 (1996) 2051–2053; doi:10.1107/S0108270196002120

data_2005230
_publ_section_title
;
 A <i>cis</i>,<i>trans</i>,<i>cis</i>,<i>cis</i>-[4.5.5.5]Fenestrane
 Derivative
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2051
_journal_page_last               2053
_journal_paper_doi               10.1107/S0108270196002120
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C18 H30 O2 Si1'
_chemical_formula_sum            'C18 H30 O2 Si'
_chemical_formula_weight         306.51
_chemical_melting_point          331.15
_chemical_name_systematic
;
rel-(1R,4R,7S,10R)-7-tert.-butyl-dimethyl-silyloxy-
tetracyclo[5.4.1.0^4,12^.0^10,12^]dodecan-2-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 90.81(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.212(2)
_cell_length_b                   8.4300(8)
_cell_length_c                   19.384(2)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.60
_cell_measurement_theta_min      8.70
_cell_volume                     1831.9(4)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'SDP (Enraf-Nonius, 1985)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990b)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w
_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  0.0175
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            4038
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        16.7
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.131
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.977
_exptl_absorpt_correction_type   'empirical via \y scan (Enraf-Nonius, 1985)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'elongated flat prism'
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.174
_refine_diff_density_min         -0.267
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.062
_refine_ls_goodness_of_fit_obs   1.094
_refine_ls_hydrogen_treatment    'H atoms refined with group U~iso~'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         3212
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_restrained_S_obs      1.094
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_obs          0.0421
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.065P)^2^ + 0.4327P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1246
_refine_ls_wR_factor_obs         0.1071
_reflns_number_observed          2318
_reflns_number_total             3212
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cf1072.cif
_cod_data_source_block           fenest
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '58\%C' was changed to '331.15' - it
was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C18 H30 O2 Si1'
_cod_database_code               2005230