<i>sp</i>-9-(<i>o</i>-<i>tert</i>-Butylphenyl)-3-(methylthio)fluorene: a Major Rearrangement Product from the Facile Uncatalyzed Decomposition of <i>ap</i>-9-(<i>o</i>-<i>tert</i>-Butylphenyl)-9-(methylthio)fluorene
Robinson, Paul D.; Hou, Yuqing; Meyers, Cal Y.; Acta Crystallographica Section C 54 (1998) IUC9800051–; doi:10.1107/S0108270198099302

data_2007755
_publ_section_title
;
 <i>sp</i>-9-(<i>o</i>-<i>tert</i>-Butylphenyl)-3-(methylthio)fluorene:
 a Major Rearrangement Product from the Facile Uncatalyzed
 Decomposition of
 <i>ap</i>-9-(<i>o</i>-<i>tert</i>-Butylphenyl)-9-(methylthio)fluorene
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9800051
_journal_paper_doi               10.1107/S0108270198099302
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C24 H24 S1'
_chemical_formula_sum            'C24 H24 S'
_chemical_formula_weight         344.49
_chemical_name_systematic
;
sp-9-(o-tert-Butylphenyl)-3-(methylthio)fluorene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 99.21(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.669(2)
_cell_length_b                   14.102(5)
_cell_length_c                   11.193(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      17.3
_cell_measurement_theta_min      12.6
_cell_volume                     1973.9(13)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1996)
;
_computing_data_reduction
;
TEXSAN PROCESS  (Molecular Structure Corporation, 1997)
;
_computing_molecular_graphics    'TEXSAN ORTEP (Johnson, 1965)'
_computing_publication_material
;
TEXSAN, SHELXL97, and PLATON (Spek, 1990)
;
_computing_structure_refinement  'TEXSAN LS and SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'TEXSAN SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Rigaku AFC-5S diffractometer'
_diffrn_measurement_method       '\w (rate 6\% min^-1^ in \w)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0127
_diffrn_reflns_av_sigmaI/netI    0.0473
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3675
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.167
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.173
_refine_diff_density_min         -0.259
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3482
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1062
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0667P)^2^+0.3755P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1431
_reflns_number_gt                1939
_reflns_number_total             3482
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0052.cif
_cod_data_source_block           default
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1973.8(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C24 H24 S1'
_cod_database_code               2007755