4-Octyloxybiphenyl-4'-yl 4-Methoxybenzoate
Hori, K.; Nishiura, Y.; Acta Crystallographica Section C 52 (1996) 2922–2924; doi:10.1107/S0108270196008517

data_2005672
_publ_contact_author
;
   Kayako Hori
   Department of Chemistry
   Ochanomizu University
   Otsuka, Bunkyo-ku, Tokyo 112
   Japan
;
_publ_section_title
;
 4-Octyloxybiphenyl-4'-yl 4-Methoxybenzoate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2922
_journal_page_last               2924
_journal_paper_doi               10.1107/S0108270196008517
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C28 H32 O4'
_chemical_formula_weight         432.558
_chemical_melting_point          396
_chemical_name_systematic
;
   4-octyloxybiphenyl-4'-yl 4-Methoxybenzoate
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 107.502(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.190(4)
_cell_length_b                   5.388(2)
_cell_length_c                   22.728(3)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      27.5
_cell_volume                     2358.0(10)
_computing_cell_refinement
;
  MSC/AFC Diffractometer Control Software (Molecular Structure
  Corporation, 1992a)
;
_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    'SHELX86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku AFC-7R'
_diffrn_measurement_method       2\q-\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_av_sigmaI/netI    0.0059
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            4047
_diffrn_reflns_theta_max         59.98
_diffrn_reflns_theta_min         4.08
_diffrn_standards_decay_%        0.45
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.637
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.752
_exptl_absorpt_correction_type   '\y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.191
_refine_diff_density_min         -0.200
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.3(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.082
_refine_ls_goodness_of_fit_obs   1.084
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         1795
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.106
_refine_ls_restrained_S_obs      1.083
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_obs          0.0434
_refine_ls_shift/esd_max         -0.136
_refine_ls_shift/esd_mean        0.029
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0962P)^2^+0.6339P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1302
_refine_ls_wR_factor_obs         0.1259
_reflns_number_observed          1709
_reflns_number_total             1746
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            oa1004.cif
_cod_data_source_block           khori
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '396 K' was changed to '396' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0962P)^2^+0.6339P] 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^)+(0.0962P)^2^+0.6339P] 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        2358.0(11)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2005672