Crystal studies of musk compounds. VIII. Structures of five homologues of musk phantolid
De Ridder, Dirk J.A.^3^; Čapková, Pavla^4^; Hatjisymeon, Kostas^5^; Fraanje, Jan; Schenk, Henk; Acta Crystallographica Section B 50 (1994) 607–616; doi:10.1107/S0108768194001497

data_2101208
_publ_section_title
;
 Crystal studies of musk compounds. VIII. Structures of five homologues
 of musk phantolid
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              607
_journal_page_last               616
_journal_paper_doi               10.1107/S0108768194001497
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C16 H22 O'
_chemical_formula_sum            'C16 H22 O'
_chemical_formula_weight         230.35
_chemical_name_systematic        5-acetyl-1,1,2,3,3-pentamethylindan
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.00000
_cell_angle_beta                 105.15(2)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   8.232(2)
_cell_length_b                   11.2770(10)
_cell_length_c                   15.448(3)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    188
_cell_measurement_theta_max      40.0
_cell_measurement_theta_min      25.2
_cell_volume                     1384.2(5)
_computing_cell_refinement       'CELCON prog. comparable to xtal_LATCON'
_computing_data_collection       'ENRAF-NONIUS CAD4 software'
_computing_data_reduction
; xtal_ADDREF (Davenport & Hall, 1990)
SORTRF (Hall, Spadaccini & Stewart, 1990)
;
_computing_molecular_graphics
' PLUTO (Motherwell & Clegg, 1978), PEANUT (Hummel, Hauser & B\"urgi, 1990)'
_computing_publication_material
' xtal_BONDLA (Dreissig, Doherty, Stewart & Hall, 1990) _CIFIO (Hall, 1990)'
_computing_structure_refinement  'xtal_CRYLSQ (Olthof-Hazekamp, 1990)'
_computing_structure_solution    'xtal_SIMPEL (Schenk & Hall, 1990)'
_diffrn_ambient_temperature      188
_diffrn_measurement_device       'ENRAF NONIUS CAD4'
_diffrn_measurement_method       \q/\2q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_sigmaI/netI    0
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_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            1889
_diffrn_reflns_reduction_process perpendicular_monochr_Lp
_diffrn_reflns_theta_max         54.9
_diffrn_reflns_theta_min         2.96
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    '4.59 cm^-1^'
_exptl_absorpt_correction_T_max  1.42
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   'Empirical: DIFABS (Walker & Stuart, 1983)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_description       'block shaped crystal'
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.5
_refine_diff_density_max         .371
_refine_diff_density_min         -.188
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_coef       .00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   .203
_refine_ls_goodness_of_fit_obs   .203
_refine_ls_hydrogen_treatment
' refined, restrained at 1.09 \%A to their carrier atom.'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     242
_refine_ls_number_reflns         1506
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          .056
_refine_ls_R_factor_obs          .056
_refine_ls_shift/esd_max         .331
_refine_ls_shift/esd_mean        .056
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(6.96+F~obs~+0.0057F~obs~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .072
_refine_ls_wR_factor_obs         .072
_reflns_number_observed          1506
_reflns_number_total             1734
_reflns_observed_criterion       refl_observed_if_Inet_>_2.5_sigma(Inet)
_cod_data_source_file            sh0044.cif
_cod_data_source_block           G57315
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(6.96+F~obs~+0.0057F~obs~^2^)'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/(6.96+F~obs~+0.0057F~obs~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1384.3(7)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2101208