4-Cyano-4'-octylbiphenyl
Kuribayashi, Miki; Hori, Kayako; Acta Crystallographica Section C 54 (1998) 1475–1477; doi:10.1107/S0108270198005952

data_2007751
_publ_section_title
;
 4-Cyano-4'-octylbiphenyl
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1475
_journal_page_last               1477
_journal_paper_doi               10.1107/S0108270198005952
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C21 H25 N'
_chemical_formula_sum            'C21 H25 N'
_chemical_formula_weight         291.42
_chemical_melting_point          294
_chemical_name_common            8CB
_chemical_name_systematic
;
4'-octyl-4-cyanobiphenyl
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 102.345(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.939(3)
_cell_length_b                   6.078(4)
_cell_length_c                   19.740(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    240
_cell_measurement_theta_max      29
_cell_measurement_theta_min      27
_cell_volume                     1750.9(12)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular
Structure Corporation, 1992a)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1992b)'
_computing_molecular_graphics    TEXSAN
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      240
_diffrn_measurement_device       'Rigaku AFC-7R'
_diffrn_measurement_method       2\q-\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.086
_diffrn_reflns_av_sigmaI/netI    0.0120
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            2706
_diffrn_reflns_theta_max         60
_diffrn_reflns_theta_min         3.38
_diffrn_standards_decay_%        -0.22
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.475
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.192
_refine_diff_density_min         -0.184
_refine_ls_extinction_coef       0.0028(6)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.041
_refine_ls_goodness_of_fit_obs   1.058
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2595
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_restrained_S_obs      1.058
_refine_ls_R_factor_all          0.057
_refine_ls_R_factor_obs          0.049
_refine_ls_shift/esd_max         0.062
_refine_ls_shift/esd_mean        0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1034P)^2^+0.2489P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.153
_refine_ls_wR_factor_obs         0.144
_reflns_number_observed          2224
_reflns_number_total             2595
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            oa1062.cif
_cod_data_source_block           oa1062
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w =
1/[\s^2^(Fo^2^)+(0.1034P)^2^+0.2489P] where P = (Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.1034P)^2^+0.2489P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1750.9(11)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2007751