6,6-Diphenylfulvene at 140K
Bolte, Michael; Amon, Michael; Acta Crystallographica Section C 53 (1997) 1354–1356; doi:10.1107/S0108270197005854

data_2006508
_publ_section_title
;
 6,6-Diphenylfulvene at 140K
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1354
_journal_page_last               1356
_journal_paper_doi               10.1107/S0108270197005854
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C18 H14'
_chemical_formula_weight         230.29
_chemical_name_systematic
;
 6,6-Diphenylfulvene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.6190(10)
_cell_angle_beta                 99.8050(10)
_cell_angle_gamma                113.0530(10)
_cell_formula_units_Z            4
_cell_length_a                   10.00330(10)
_cell_length_b                   10.03820(10)
_cell_length_c                   14.30450(10)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    140
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.00
_cell_volume                     1297.61(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_structure_refinement  'SHELXL-96 (Sheldrick, 1996c)'
_computing_structure_solution    'PATSEE (Egert & Sheldrick, 1985)'
_diffrn_ambient_temperature      140
_diffrn_measurement_device       'Siemens CCD three-circle diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'highly oriented graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20486
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7840
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'using SADABS (Sheldrick, 1996a)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.159
_refine_diff_density_min         -0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.030
_refine_ls_goodness_of_fit_obs   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5196
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_restrained_S_obs      1.062
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_obs          .0417
_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^)+(0.0444P)^2^+0.3825P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1017
_refine_ls_wR_factor_obs         .0909
_reflns_number_observed          3978
_reflns_number_total             5196
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1206.cif
_cod_data_source_block           p3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2006508