Attractive Edge–Face Arene–Arene Interactions in Combination with Close Packing of Alkoxy Chains for 1,4-Didecyloxybenzene
Kooijman, H.; Spek, A. L.; Keegstra, E. M. D.; Zwikker, J. W.; Jenneskens, L. W.; Acta Crystallographica Section C 52 (1996) 85–87; doi:10.1107/S0108270195010766

data_2004418
_publ_section_title
;
 Attractive Edge--Face Arene--Arene Interactions in Combination with
 Close Packing of Alkoxy Chains for 1,4-Didecyloxybenzene
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              85
_journal_page_last               87
_journal_paper_doi               10.1107/S0108270195010766
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C26 H46 O2'
_chemical_formula_weight         390.65
_chemical_name_systematic
;
1,4-Didecyloxybenzene
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 123.04(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   34.138(13)
_cell_length_b                   7.3857(11)
_cell_length_c                   6.072(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      26.74
_cell_measurement_theta_min      14.98
_cell_volume                     1283.4(16)
_computing_cell_refinement       'SET4 (de Boer & Duisenberg, 1984)'
_computing_data_collection
'locally modified CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'HELENA (Spek, 1993)'
_computing_molecular_graphics    'PLUTON (Spek, 1995)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Enraf-Nonius CAD4-F'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  'Ni filter'
_diffrn_radiation_source         'Fine focus Cu tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1282
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2430
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_max         65.00
_diffrn_reflns_theta_min         1.54
_diffrn_standards_decay_%        4
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.46
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.011
_exptl_crystal_description       plate
_exptl_crystal_F_000             436
_exptl_crystal_size_max          .8
_exptl_crystal_size_mid          .8
_exptl_crystal_size_min          .1
_refine_diff_density_max         0.13
_refine_diff_density_min         -0.14
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.823
_refine_ls_goodness_of_fit_obs   1.823
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2189
_refine_ls_R_factor_obs          0.0681
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0200P)^2^]
where P = [max(F~o~^2^,0) + 2F~c~^2^]/3
;
_refine_ls_wR_factor_all         0.1360
_refine_ls_wR_factor_obs         0.1360
_reflns_number_observed          2189
_reflns_number_total             2189
_reflns_observed_criterion       >=-3\s(I)
_cod_data_source_file            mu1205.cif
_cod_data_source_block           S934E
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004418