A Substituted <i>cis</i>,<i>trans</i>,<i>cis</i>,<i>cis</i>-[4.5.5.5]Fenestrene
Wang, J.; Thommen, M.; Keese, R.; Acta Crystallographica Section C 52 (1996) 2311–2313; doi:10.1107/S0108270196003861

data_2005344
_publ_section_title
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 A Substituted
 <i>cis</i>,<i>trans</i>,<i>cis</i>,<i>cis</i>-[4.5.5.5]Fenestrene
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_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2311
_journal_page_last               2313
_journal_paper_doi               10.1107/S0108270196003861
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C14 H18 O2'
_chemical_formula_sum            'C14 H18 O2'
_chemical_formula_weight         218.28
_chemical_melting_point          400.1(10)
_chemical_name_systematic
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rel-(1S, 4R, 7R, 9S)-tetracyclo[5.4.1.0^4,12^.0^9,12^]dodec-10-
enylacetic acid
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_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                77.85(4)
_cell_angle_beta                 85.55(6)
_cell_angle_gamma                80.46(4)
_cell_formula_units_Z            2
_cell_length_a                   5.618(4)
_cell_length_b                   7.995(4)
_cell_length_c                   13.428(6)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.1
_cell_measurement_theta_min      5.7
_cell_volume                     580.9(6)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1993)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'PEANUT (Hummel, Hauser & B\"urgi, 1990)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'SIEMENS P4/RA'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3129
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.64
_diffrn_standards_decay_%        12
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.939
_exptl_absorpt_correction_type   'empirical via \y scan (XSCANS; Siemens, 1993)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'flat elongated prism'
_exptl_crystal_F_000             236
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.149
_refine_diff_density_min         -0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.029
_refine_ls_goodness_of_fit_obs   1.092
_refine_ls_hydrogen_treatment    'H atoms freely refined isotropically'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3103
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_restrained_S_obs      1.092
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_obs          0.0419
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
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calc w = 1/[\s^2^(F~o~^2^) + (0.0518P)^2^ + 0.2214P]
where P = (F~o~^2^ + 2F~c~^2^)/3
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_refine_ls_wR_factor_all         0.1181
_refine_ls_wR_factor_obs         0.1029
_reflns_number_observed          2222
_reflns_number_total             3129
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cf1078.cif
_cod_data_source_block           fenacta
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value '126-128\%C' was changed to
'400.1(10)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_database_code               2005344