Exclusive Formation of Crystalline <i>sp</i>-9-(<i>o</i>-Isopropylphenyl)fluorene from its <i>ap</i> Rotamer in Solution
Meyers, Cal Y.; Hou, Yuqing; Scott, Delano; Robinson, Paul D.; Acta Crystallographica Section C 53 (1997) 1149–1151; doi:10.1107/S0108270197003739

data_2006382
_publ_section_title
;
 Exclusive Formation of Crystalline
 <i>sp</i>-9-(<i>o</i>-Isopropylphenyl)fluorene from its <i>ap</i>
 Rotamer in Solution
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1149
_journal_page_last               1151
_journal_paper_doi               10.1107/S0108270197003739
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C22 H20'
_chemical_formula_sum            'C22 H20'
_chemical_formula_weight         284.40
_chemical_name_systematic
;
sp-9-(o-isopropylphenyl)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                 95.182(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7734(17)
_cell_length_b                   15.773(2)
_cell_length_c                   8.7960(16)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    296
_cell_measurement_theta_max      17.3
_cell_measurement_theta_min      10.3
_cell_volume                     1626.8(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1996)
;
_computing_data_reduction
'PROCESS TEXSAN (Molecular Structure Corporation, 1995)'
_computing_molecular_graphics    'TEXSAN, ORTEP (Johnson, 1965)'
_computing_publication_material  'TEXSAN, SHELXL93, and PLATON (Spek, 1990)'
_computing_structure_refinement  'TEXSAN LS and SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'TEXSAN, SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Rigaku AFC-5S diffractometer'
_diffrn_measurement_method       '\w (rate 4\% 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  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0912
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3064
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        -0.56
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.188
_refine_diff_density_min         -0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.016
_refine_ls_goodness_of_fit_obs   1.173
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         2864
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_restrained_S_obs      1.173
_refine_ls_R_factor_all          0.1830
_refine_ls_R_factor_obs          .0459
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0501P)^2^+0.3571P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1619
_refine_ls_wR_factor_obs         .1090
_reflns_number_observed          1090
_reflns_number_total             2864
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            fg1290.cif
_cod_data_source_block           default
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0501P)^2^+0.3571P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0501P)^2^+0.3571P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1626.7(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2006382