9,9-Di-<i>n</i>-octyl-9<i>H</i>-fluorene
McFarlane, Shaune; McDonald, Robert; Veinot, Jonathan G. C.; Acta Crystallographica Section C 61 (2005) o671–o673; doi:10.1107/S0108270105032786

data_2015160
_publ_section_title
;
 9,9-Di-<i>n</i>-octyl-9<i>H</i>-fluorene
;
_journal_coeditor_code           GZ1016
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o671
_journal_page_last               o673
_journal_paper_doi               10.1107/S0108270105032786
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C29 H42'
_chemical_formula_moiety         'C29 H42'
_chemical_formula_sum            'C29 H42'
_chemical_formula_weight         390.63
_chemical_melting_point          300
_chemical_name_systematic        9,9-di-n-octyl-9H-fluorene
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                83.079(2)
_cell_angle_beta                 72.024(2)
_cell_angle_gamma                70.605(2)
_cell_formula_units_Z            6
_cell_length_a                   13.9223(18)
_cell_length_b                   14.2423(18)
_cell_length_c                   21.570(3)
_cell_measurement_reflns_used    7045
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.90
_cell_measurement_theta_min      2.17
_cell_volume                     3836.6(9)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2003)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector/PLATFORM'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0551
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25454
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.99
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.056
_exptl_absorpt_correction_T_max  0.9855
_exptl_absorpt_correction_T_min  0.8292
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(SHELXTL; Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.014
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.193
_refine_ls_extinction_coef       0.0092(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     796
_refine_ls_number_reflns         13469
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1046
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0922P)^2^+0.6911P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1584
_refine_ls_wR_factor_ref         0.1903
_reflns_number_gt                8216
_reflns_number_total             13469
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gz1016.cif
_cod_data_source_block           I
_cod_database_code               2015160