4,4'-[2,5-Bis(dodecyloxy)-<i>p</i>-phenylene]bis(2-methylbut-3-yn-2-ol)
Zhang, Xiao-wei; Gu, Zhong-wei; Acta Crystallographica Section E 66 (2010) o1521–; doi:10.1107/S1600536810019227

data_2226701
_publ_section_title
;
 4,4'-[2,5-Bis(dodecyloxy)-<i>p</i>-phenylene]bis(2-methylbut-3-yn-2-ol)
;
_journal_coeditor_code           VM2027
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1521
_journal_paper_doi               10.1107/S1600536810019227
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C40 H66 O4'
_chemical_formula_moiety         'C40 H66 O4'
_chemical_formula_sum            'C40 H66 O4'
_chemical_formula_weight         610.93
_chemical_name_systematic
;
4,4'-[2,5-Bis(dodecyloxy)-<i>p</i>-phenylene]bis(2-methylbut-3-yn-2-ol)
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.8100(10)
_cell_angle_beta                 88.512(2)
_cell_angle_gamma                79.3730(10)
_cell_formula_units_Z            2
_cell_length_a                   9.1325(9)
_cell_length_b                   9.7070(10)
_cell_length_c                   22.9107(19)
_cell_measurement_reflns_used    1230
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.758
_cell_measurement_theta_min      2.442
_cell_volume                     1990.7(3)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0422
_diffrn_reflns_av_sigmaI/netI    0.1040
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            10561
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_T_max  0.9726
_exptl_absorpt_correction_T_min  0.9696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.019
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       acicular
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.44
_refine_diff_density_max         0.177
_refine_diff_density_min         -0.213
_refine_ls_extinction_coef       0.0060(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         6920
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1854
_refine_ls_R_factor_gt           0.0708
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0353P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1414
_refine_ls_wR_factor_ref         0.1659
_reflns_number_gt                2398
_reflns_number_total             6920
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            vm2027.cif
_cod_data_source_block           I
_cod_database_code               2226701
_cod_database_fobs_code          2226701