1,3,1',3'-Tetrahydro-[2,2']biindenylidene
Jovanovic, Jovan; Schürmann, Markus; Preut, Hans; Spiteller, Michael; Acta Crystallographica Section E 57 (2001) o1139–o1140; doi:10.1107/S1600536801018311

data_2200623
_publ_section_title
;
 1,3,1',3'-Tetrahydro-[2,2']biindenylidene
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1139
_journal_page_last               o1140
_journal_paper_doi               10.1107/S1600536801018311
_journal_volume                  57
_journal_year                    2001
_chemical_formula_sum            'C18 H16'
_chemical_formula_weight         232.31
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.8964(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.5489(2)
_cell_length_b                   4.8968(2)
_cell_length_c                   17.0874(6)
_cell_measurement_reflns_used    5614
_cell_measurement_temperature    291.0(10)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      4.78
_cell_volume                     630.18(4)
_computing_cell_refinement
;
DENZO and SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
;
DENZO and SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material
;
SHELXL97, PARST95 (Nardelli, 1995), PLATON (Spek, 2001)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291.0(10)
_diffrn_detector_area_resol_mean '19 vertical, 18 horizontal'
_diffrn_measured_fraction_theta_full .992
_diffrn_measured_fraction_theta_max .992
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method
;
284 frames via \w-rotation (\D\w=1\%) with three sets at
different \k-angles and two times 100 s per frame
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .029
_diffrn_reflns_av_sigmaI/netI    .0509
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5614
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         4.78
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .069
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             248
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .07
_exptl_crystal_size_min          .07
_refine_diff_density_max         .135
_refine_diff_density_min         -.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .904
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1439
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .904
_refine_ls_R_factor_all          .0687
_refine_ls_R_factor_gt           .0380
_refine_ls_shift/su_max          .000
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0609P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1009
_reflns_number_gt                896
_reflns_number_total             1439
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6120.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2200623
_cod_database_fobs_code          2200623