Unusually short ethylene bond and large amplitude torsional motion of (<i>E</i>)-stilbenes in crystals. X-ray crystallographic study of `stiff' stilbenes
Ogawa, K.; Harada, J.; Tomoda, S.; Acta Crystallographica Section B 51 (1995) 240–248; doi:10.1107/S010876819400950X

data_2101271
_publ_section_title
;
 Unusually short ethylene bond and large amplitude torsional motion of
 (<i>E</i>)-stilbenes in crystals. X-ray crystallographic study of
 `stiff' stilbenes
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              240
_journal_page_last               248
_journal_paper_doi               10.1107/S010876819400950X
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C10 H10'
_chemical_formula_sum            'C20 H20'
_chemical_formula_weight         260.38
_chemical_melting_point          461.0
_chemical_name_systematic        '      (E)-5,5'-dimethyl-1,1'-biindanylidene'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 95.22(2)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   21.776(2)
_cell_length_b                   8.620(2)
_cell_length_c                   7.709(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      79.0
_cell_measurement_theta_min      75.6
_cell_volume                     1441.0(5)
_computing_cell_refinement       MSC/AFC
_computing_data_collection
;
Rigaku AFC6A, MSC/AFC Diffractometer Control Software
;
_computing_data_reduction        xtal_DIFDAT_ADDREF_SORTRF
_computing_molecular_graphics    xtal_ORTEP
_computing_publication_material  xtal_BONDLA_CIFIO
_computing_structure_refinement  xtal_CRYLSQ
_computing_structure_solution    xtal_GENTAN
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Rigaku AFC6A'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Copper K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  .013
_diffrn_reflns_av_sigmaI/netI    .005
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1130
_diffrn_reflns_reduction_process perpendicular_monochr_Lp
_diffrn_reflns_theta_max         59.99
_diffrn_reflns_theta_min         4.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.47
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'Absorption correction not applied'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.2
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         .227
_refine_diff_density_min         -.294
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_coef       .00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.403
_refine_ls_goodness_of_fit_obs   2.568
_refine_ls_hydrogen_treatment    'no restraint'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     131
_refine_ls_number_reflns         930
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .054
_refine_ls_R_factor_obs          .049
_refine_ls_shift/esd_max         .175
_refine_ls_shift/esd_mean        .01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F)+0.0002F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .058
_refine_ls_wR_factor_obs         .057
_reflns_number_observed          930
_reflns_number_total             1068
_reflns_observed_criterion       refl_observed_if_Inet_>2.000_sigma(Inet)
_cod_data_source_file            as0668.cif
_cod_data_source_block           5inrt
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^(F)+0.0002F^2^)' 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)+0.0002F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1441.0(6)
_cod_database_code               2101271