6,6a,7,11b-Tetrahydro-6a-methyl-5-phenyl-5,7-methano-5<i>H</i>-benzo[<i>c</i>]fluorene and 9-methyl-1,3,9-triphenylfluorene
Sullins, D. W.; Holt, E. M.; Eisenbraun, E. J.; Acta Crystallographica Section C 49 (1993) 1783–1786; doi:10.1107/S0108270193001647

data_2001307
_publ_section_title
;6,6a,7,11b-Tetrahydro-6a-methyl-5-phenyl-5,7-methano-5<i>H</i>-benzo[<i>c</i>]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         'C25 H22'
_chemical_formula_sum            'C25 H22'
_chemical_formula_weight         322.4
_chemical_melting_point          .163E-161
_chemical_name_systematic
;
     6,6a,7,11b-Tetrahydro-6a-methyl-5-phenyl-5,7-methano-5H-
benzo[c]fluorene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 96.36(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   12.4780(10)
_cell_length_b                   6.2230(10)
_cell_length_c                   23.024(11)
_cell_measurement_reflns_used    10
_cell_measurement_temperature    298
_cell_measurement_theta_max      10.70
_cell_measurement_theta_min      6.76
_cell_volume                     1776.8(9)
_computing_cell_refinement       'Syntex-Nicolet P3 data collection package'
_computing_data_collection       'Syntex-Nicolet P3 data collection package'
_computing_data_reduction        'DREAM, (Blessing, 1986).'
_computing_molecular_graphics    'CHEM3D, (Rubenstein & Rubenstein, 1987).'
_computing_structure_refinement  'XRAY80, (Stewart, 1980).'
_computing_structure_solution    'MULTAN, (Main et al., 1980).'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Syntex P3 automated diffractometer'
_diffrn_measurement_method       \q/2\q
_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       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3819
_diffrn_reflns_theta_max         27.0
_diffrn_reflns_theta_min         0.5
_diffrn_standards_decay_%        <5
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.20
_exptl_crystal_description       rhombohedron
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.58
_refine_ls_goodness_of_fit_obs   1.12
_refine_ls_hydrogen_treatment
;
H atom positional parameters and isotropic
thermal parameters refined
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         1707
_refine_ls_R_factor_obs          5.2%
_refine_ls_shift/esd_max         0.93
_refine_ls_shift/esd_mean        0.16
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         5.1%
_reflns_number_observed          1707
_reflns_number_total             3819
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            hh1040.cif
_cod_data_source_block           holt_compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_thermal_displace_type' value 'uani' changed to 'Uani'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (25
times).

'_atom_site_thermal_displace_type' value 'uiso' changed to 'Uiso'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (22 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' value 'uani' changed to 'Uani'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (25
times).

'_atom_site_thermal_displace_type' value 'uiso' changed to
'Uiso' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (22 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

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        1776.8(12)
_cod_original_sg_symbol_H-M      'P 21 / n'
_cod_database_code               2001307