<i>r</i>-1,<i>c</i>-2,<i>t</i>-3,<i>t</i>-4-1,3-Bis(4-methoxyphenyl)-2,4-bis(5-phenyl-1,3,4-oxadiazol-2-yl)cyclobutane 1,4-dioxane solvate
Yan, Zheng; Jun-Peng, Zhuang; Wen-Qin, Zhang; Xue-Bing, Leng; Lin-Hong, Weng; Acta Crystallographica Section E 57 (2001) o1029–o1031; doi:10.1107/S160053680101683X

data_2200605
_publ_section_title
;<i>r</i>-1,<i>c</i>-2,<i>t</i>-3,<i>t</i>-4-1,3-Bis(4-methoxyphenyl)-2,4-bis(5-phenyl-1,3,4-oxadiazol-2-yl)cyclobutane
 1,4-dioxane solvate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1029
_journal_page_last               o1031
_journal_paper_doi               10.1107/S160053680101683X
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C34 H28 N4 O4, C4 H8 O2'
_chemical_formula_moiety         'C34 H28 N4 O4, C4 H8 O2'
_chemical_formula_sum            'C38 H36 N4 O6'
_chemical_formula_weight         644.71
_chemical_name_systematic
;
r-1,c-2,t-3,t-4-1,3-bis(4-methoxyphenyl)-2,4-bis[2-(5-phenyl-1,3,4-
oxadiazolyl)]cyclobutane
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.370(6)
_cell_angle_beta                 90.595(6)
_cell_angle_gamma                103.557(6)
_cell_formula_units_Z            1
_cell_length_a                   5.995(2)
_cell_length_b                   10.242(4)
_cell_length_c                   14.292(5)
_cell_measurement_reflns_used    2713
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.26
_cell_measurement_theta_min      2.57
_cell_volume                     851.4(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT and SHELXTL (Bruker, 1998)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full .912
_diffrn_measured_fraction_theta_max .912
_diffrn_measurement_device_type  'CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0430
_diffrn_reflns_av_sigmaI/netI    .0986
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3275
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.43
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .086
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             340
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .20
_refine_diff_density_max         .162
_refine_diff_density_min         -.185
_refine_ls_extinction_coef       .023(4)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   .968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2746
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .968
_refine_ls_R_factor_all          .1523
_refine_ls_R_factor_gt           .0678
_refine_ls_shift/su_max          .003
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.065P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1674
_reflns_number_gt                1195
_reflns_number_total             2746
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6094.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_database_code               2200605