#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/13/2001308.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2001308
loop_
_publ_author_name
'Sullins, D. W.'
'Holt, E. M.'
'Eisenbraun, E. J.'
_publ_section_title
;6,6a,7,11b-Tetrahydro-6a-methyl-5-phenyl-5,7-methano-5H-benzo[c]fluorene
 and 9-methyl-1,3,9-triphenylfluorene
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1783
_journal_page_last               1786
_journal_paper_doi               10.1107/S0108270193001647
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C32 H24'
_chemical_formula_sum            'C32 H24'
_chemical_formula_weight         408.5
_chemical_melting_point          .171E-169
_chemical_name_systematic        '    9-Methyl-1,3,9-triphenyl-4aH-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'
_cell_angle_alpha                106.90(2)
_cell_angle_beta                 77.24(2)
_cell_angle_gamma                107.96(2)
_cell_formula_units_Z            2
_cell_length_a                   10.543(3)
_cell_length_b                   11.400(3)
_cell_length_c                   10.444(3)
_cell_measurement_reflns_used    13
_cell_measurement_temperature    298
_cell_measurement_theta_max      13.66
_cell_measurement_theta_min      8.42
_cell_volume                     1130.6(6)
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Syntex P3 automated diffractometer'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5072
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.0
_diffrn_standards_decay_%        <5
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.20
_exptl_crystal_description       rhombohedron
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.68
_refine_ls_goodness_of_fit_obs   0.61
_refine_ls_hydrogen_treatment
;
 H-atom positional parameters refined with
 isotropic thermal parameters
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         2613
_refine_ls_R_factor_obs          4.8%
_refine_ls_shift/esd_max         2.24
_refine_ls_shift/esd_mean        0.39
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         4.5%
_reflns_number_observed          2613
_reflns_number_total             5072
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            hh1040.cif
_cod_data_source_block           holt_compound_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' 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^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1130.6(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2001308
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
C1 0.3730(3) 0.3182(2) 0.2678(3) 4.2 Uani . .
C2 0.4756(3) 0.2728(3) 0.1742(3) 4.4 Uani . .
C3 0.5504(3) 0.2047(3) 0.2032(3) 4.1 Uani . .
C4 0.5223(3) 0.1803(3) 0.3311(3) 4.1 Uani . .
C4a 0.4215(3) 0.2246(2) 0.4256(3) 3.9 Uani . .
C4b 0.3784(3) 0.2148(3) 0.5668(3) 4.2 Uani . .
C5 0.4202(3) 0.1557(3) 0.6429(3) 5.1 Uani . .
C6 0.3593(3) 0.1605(3) 0.7763(3) 6.0 Uani . .
C7 0.2612(3) 0.2255(3) 0.8327(3) 6.4 Uani . .
C8 0.2203(3) 0.2859(3) 0.7577(3) 5.6 Uani . .
C8a 0.2790(3) 0.2797(3) 0.6239(3) 4.4 Uani . .
C9 0.2485(3) 0.3360(3) 0.5212(3) 4.1 Uani . .
C9a 0.3467(3) 0.2928(2) 0.3951(3) 3.9 Uani . .
C10 0.2867(3) 0.4829(3) 0.5679(3) 5.9 Uani . .
C11 0.3054(3) 0.3948(3) 0.2240(3) 4.4 Uani . .
C12 0.1697(3) 0.3543(3) 0.2103(3) 5.2 Uani . .
C13 0.1135(4) 0.4239(4) 0.1594(3) 6.4 Uani . .
C14 0.1906(4) 0.5328(4) 0.1221(4) 7.0 Uani . .
C15 0.3252(4) 0.5740(3) 0.1365(4) 7.2 Uani . .
C16 0.3830(3) 0.5055(3) 0.1864(3) 6.1 Uani . .
C17 0.6593(3) 0.1602(3) 0.0999(3) 4.3 Uani . .
C18 0.7763(3) 0.1575(3) 0.1385(3) 5.8 Uani . .
C19 0.8770(3) 0.1151(4) 0.0416(4) 7.3 Uani . .
C20 0.8618(4) 0.0759(4) -0.0925(4) 7.7 Uani . .
C21 0.7468(4) 0.0781(4) -0.1331(3) 7.3 Uani . .
C22 0.6457(3) 0.1193(3) -0.0368(3) 5.5 Uani . .
C23 0.1005(3) 0.2764(3) 0.5024(3) 4.1 Uani . .
C24 0.0588(3) 0.1490(3) 0.4387(3) 4.8 Uani . .
C25 -0.0752(3) 0.0884(3) 0.4268(3) 5.8 Uani . .
C26 -0.1711(3) 0.1550(4) 0.4804(4) 6.8 Uani . .
C27 -0.1323(4) 0.2810(4) 0.5431(4) 7.6 Uani . .
C28 0.0026(3) 0.3433(3) 0.5540(3) 6.0 Uani . .
H2 0.496(2) 0.292(2) 0.082(2) 4.2 Uiso . .
H4 0.574(2) 0.132(2) 0.357(2) 5.2 Uiso . .
H3 0.493(3) 0.110(3) 0.603(3) 6.8 Uiso . .
H6 0.387(3) 0.116(3) 0.836(3) 7.2 Uiso . .
H7 0.225(3) 0.229(3) 0.931(3) 8.4 Uiso . .
H8 0.152(3) 0.338(3) 0.796(3) 6.6 Uiso . .
H12 0.114(3) 0.274(3) 0.236(3) 6.8 Uiso . .
H13 0.027(3) 0.391(3) 0.145(3) 7.5 Uiso . .
H14 0.152(3) 0.582(3) 0.081(3) 9.3 Uiso . .
H15 0.387(4) 0.659(3) 0.111(4) 10.5 Uiso . .
H16 0.488(3) 0.538(3) 0.202(3) 9.0 Uiso . .
H18 0.793(3) 0.190(3) 0.241(3) 7.1 Uiso . .
H19 0.960(3) 0.114(3) 0.077(3) 9.2 Uiso . .
H20 0.935(3) 0.048(3) -0.159(3) 9.5 Uiso . .
H21 0.732(3) 0.045(3) -0.232(3) 9.5 Uiso . .
H22 0.558(3) 0.117(3) -0.068(3) 7.4 Uiso . .
H24 0.130(3) 0.101(3) 0.402(3) 6.1 Uiso . .
H25 -0.105(3) -0.007(3) 0.381(3) 8.2 Uiso . .
H26 -0.268(3) 0.112(3) 0.471(3) 8.2 Uiso . .
H27 -0.197(4) 0.331(4) 0.572(4) 12.5 Uiso . .
H28 0.034(3) 0.438(3) 0.597(3) 7.4 Uiso . .
H101 0.385(3) 0.515(3) 0.578(3) 8.8 Uiso . .
H102 0.240(3) 0.510(3) 0.656(3) 6.8 Uiso . .
H103 0.267(3) 0.520(3) 0.496(3) 8.2 Uiso . .
loop_
_atom_type_symbol
_atom_type_scat_source
C International_Tables_Vol_IV_Table_2.2B
H International_Tables_Vol_IV_Table_2.2B
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-1 1 5
-2 3 3
-4 5 1
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C9A C1 C2 . . . 117.4(3) yes
C11 C1 C2 . . . 117.0(2) yes
C9A C1 C11 . . . 125.5(2) yes
C1 C2 C3 . . . 123.2(3) yes
C2 C3 C4 . . . 118.4(2) yes
C2 C3 C17 . . . 120.6(3) yes
C4 C3 C17 . . . 120.9(3) yes
C3 C4 C4a . . . 119.5(3) yes
C4 C4a C9a . . . 121.5(3) yes
C4 C4a C4b . . . 129.0(3) yes
C4b C4a C9a . . . 109.4(2) yes
C4a C4b C8a . . . 108.3(3) yes
C4a C4b C5 . . . 131.2(3) yes
C5 C4b C8a . . . 120.5(2) yes
C4b C5 C6 . . . 118.7(3) yes
C5 C6 C7 . . . 120.6(4) yes
C6 C7 C8 . . . 120.9(3) yes
C7 C8 C8a . . . 118.8(3) yes
C8 C8a C4b . . . 120.4(3) yes
C8 C8a C9 . . . 128.3(3) yes
C4b C8a C9 . . . 111.3(2) yes
C8a C9 C9a . . . 101.0(2) yes
C8a C9 C10 . . . 109.9(2) yes
C8a C9 C23 . . . 108.1(2) yes
C9a C9 C10 . . . 110.0(2) yes
C9a C9 C23 . . . 113.0(2) yes
C10 C9 C23 . . . 114.0(3) yes
C9 C9a C4a . . . 110.0(2) yes
C9 C9a C1 . . . 130.0(3) yes
C4a C9a C1 . . . 120.0(2) yes
C1 C11 C12 . . . 122.2(3) yes
C1 C11 C16 . . . 118.9(3) yes
C12 C11 C16 . . . 118.7(3) yes
C11 C12 C13 . . . 120.2(3) yes
C12 C13 C14 . . . 120.8(4) yes
C13 C14 C15 . . . 119.2(4) yes
C14 C15 C16 . . . 120.7(3) yes
C15 C16 C11 . . . 120.3(3) yes
C3 C17 C18 . . . 120.6(2) yes
C3 C17 C22 . . . 120.9(3) yes
C18 C17 C22 . . . 118.4(3) yes
C17 C18 C19 . . . 120.3(3) yes
C18 C19 C20 . . . 120.3(4) yes
C19 C20 C21 . . . 120.4(3) yes
C20 C21 C22 . . . 119.5(3) yes
C21 C22 C17 . . . 121.1(3) yes
C9 C23 C24 . . . 119.6(3) yes
C9 C23 C28 . . . 122.5(2) yes
C24 C23 C28 . . . 117.7(2) yes
C23 C24 C25 . . . 122.0(3) yes
C24 C25 C26 . . . 119.7(3) yes
C25 C26 C27 . . . 119.4(3) yes
C26 C27 C28 . . . 121.3(4) yes
C27 C28 C23 . . . 119.8(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . . 1.406(4) yes
C1 C9a . . 1.392(4) yes
C1 C11 . . 1.498(5) yes
C2 C3 . . 1.391(5) yes
C3 C17 . . 1.495(4) yes
C3 C4 . . 1.392(4) yes
C4 C4a . . 1.392(4) yes
C4a C4b . . 1.470(4) yes
C4a C9a . . 1.401(5) yes
C4b C8a . . 1.395(4) yes
C4b C5 . . 1.390(5) yes
C5 C6 . . 1.392(4) yes
C6 C7 . . 1.384(5) yes
C7 C8 . . 1.385(6) yes
C8 C8a . . 1.388(4) yes
C8a C9 . . 1.531(5) yes
C9 C9a . . 1.544(4) yes
C9 C10 . . 1.550(4) yes
C9 C23 . . 1.530(4) yes
C11 C12 . . 1.387(4) yes
C12 C13 . . 1.392(6) yes
C13 C14 . . 1.368(5) yes
C14 C15 . . 1.378(6) yes
C15 C16 . . 1.386(7) yes
C11 C16 . . 1.388(4) yes
C17 C18 . . 1.391(5) yes
C18 C19 . . 1.394(5) yes
C19 C20 . . 1.371(5) yes
C20 C21 . . 1.379(6) yes
C21 C22 . . 1.389(5) yes
C22 C17 . . 1.392(4) yes
C23 C24 . . 1.385(4) yes
C24 C25 . . 1.384(4) yes
C25 C26 . . 1.374(6) yes
C26 C27 . . 1.367(6) yes
C27 C28 . . 1.394(5) yes
C28 C23 . . 1.392(5) yes
