`Stiff' <i>cis</i>-Stilbenes. (<i>Z</i>)-6,6'-Dimethyl-1,1'-biindanylidene and (<i>Z</i>)-4,4',7,7'-Tetramethyl-1,1'-biindanylidene
Harada, J.; Ogawa, K.; Tomoda, S.; Acta Crystallographica Section C 51 (1995) 2125–2127; doi:10.1107/S0108270195005440

data_2003982
_publ_section_title
;
 `Stiff' <i>cis</i>-Stilbenes.
 (<i>Z</i>)-6,6'-Dimethyl-1,1'-biindanylidene and
 (<i>Z</i>)-4,4',7,7'-Tetramethyl-1,1'-biindanylidene
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2125
_journal_page_last               2127
_journal_paper_doi               10.1107/S0108270195005440
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        synthesis
_chemical_formula_moiety         'C20 H20'
_chemical_formula_sum            'C20 H20'
_chemical_formula_weight         260.38
_chemical_melting_point          394.8
_chemical_name_systematic
;
(Z)-6,6'-dimethylbiindanylidene
;
_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.
_cell_angle_beta                 110.379(9)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   11.263(1)
_cell_length_b                   18.507(2)
_cell_length_c                   7.449(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    90
_cell_measurement_theta_max      40.0
_cell_measurement_theta_min      38.6
_cell_volume                     1455.5(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
;
Xtal3.2 DIFDAT ADDREF SORTRF (Hall, Flack & Stewart, 1992)
;
_computing_molecular_graphics    'ORTEP (Johnson, 1965) in Xtal3.2'
_computing_publication_material  'Xtal3.2 BONDLA CIFIO'
_computing_structure_refinement  'Xtal3.2 CRYLSQ'
_computing_structure_solution    'Xtal3.2 GENTAN'
_diffrn_ambient_temperature      90
_diffrn_measurement_device       'Rigaku AFC-6A'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  .015
_diffrn_reflns_av_sigmaI/netI    .01
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1185
_diffrn_reflns_reduction_process perpendicular_monochr_Lp
_diffrn_reflns_theta_max         59.93
_diffrn_reflns_theta_min         4.78
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.47
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         .309
_refine_diff_density_min         -.415
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   3.11
_refine_ls_goodness_of_fit_obs   3.275
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     131
_refine_ls_number_reflns         978
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .057
_refine_ls_R_factor_obs          .052
_refine_ls_shift/esd_max         .46
_refine_ls_shift/esd_mean        .058
_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         .066
_refine_ls_wR_factor_obs         .066
_reflns_limit_h_max              12
_reflns_limit_h_min              0
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              7
_reflns_limit_l_min              -8
_reflns_number_observed          978
_reflns_number_total             1082
_reflns_observed_criterion       refl_observed_if_Inet_>2.0_sigma(Inet)
_cod_data_source_file            as1182.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 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_sg_symbol_Hall     -C_2yc
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2003982