2,5-Bis(methoxymethyl)-1,4-dioctyloxybenzene
Zhang, Hai-Guang; Yang, Qin-Zheng; Yu, Wen-Tao; Tao, Xu-Tang; Jiang, Min-Hua; Acta Crystallographica Section E 63 (2007) o3778–o3778; doi:10.1107/S1600536807039219

data_2215088
_publ_section_title
;
 2,5-Bis(methoxymethyl)-1,4-dioctyloxybenzene
;
_journal_coeditor_code           FB2057
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3778
_journal_page_last               o3778
_journal_paper_doi               10.1107/S1600536807039219
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C26 H46 O4'
_chemical_formula_moiety         'C26 H46 O4'
_chemical_formula_sum            'C26 H46 O4'
_chemical_formula_weight         422.63
_chemical_name_systematic
;
2,5-Bis(methoxymethyl)-1,4-dioctyloxybenzene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                106.662(8)
_cell_angle_beta                 95.398(10)
_cell_angle_gamma                96.066(9)
_cell_formula_units_Z            1
_cell_length_a                   6.6253(9)
_cell_length_b                   8.8218(9)
_cell_length_c                   11.7625(15)
_cell_measurement_reflns_used    61
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.14
_cell_measurement_theta_min      4.87
_cell_volume                     649.32(14)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Bruker, 1996)'
_computing_data_reduction        'SHELXTL (Bruker, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0835
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4198
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         3.12
_diffrn_standards_decay_%        1.2
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_correction_T_min  0.746
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(XSCANS; Bruker, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.081
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             234
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    84
_refine_ls_number_parameters     138
_refine_ls_number_reflns         3375
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1597
_refine_ls_R_factor_gt           0.0738
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0902P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1672
_refine_ls_wR_factor_ref         0.2041
_reflns_number_gt                1622
_reflns_number_total             3375
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fb2057.cif
_cod_data_source_block           I
_cod_database_code               2215088
_cod_database_fobs_code          2215088