<i>r</i>-1,<i>c</i>-2,<i>t</i>-3,<i>t</i>-4-1,2-Bis(4-methoxyphenyl)-3,4-bis(5-phenyl-1,3,4-oxadiazol-2-yl)cyclobutane
Zhuang, Jun-Peng; Zheng, Yan; Acta Crystallographica Section E 58 (2002) o1195–o1197; doi:10.1107/S1600536802017713

data_2201685
_publ_section_title
<i>r</i>-1,<i>c</i>-2,<i>t</i>-3,<i>t</i>-4-1,2-Bis(4-methoxyphenyl)-3,4-bis(5-phenyl-1,3,4-oxadiazol-2-yl)cyclobutane
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1195
_journal_page_last               o1197
_journal_paper_doi               10.1107/S1600536802017713
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C34 H28 N4 O4'
_chemical_formula_moiety         'C34 H28 N4 O4'
_chemical_formula_sum            'C34 H28 N4 O4'
_chemical_formula_weight         556.60
_chemical_name_systematic
;
r-1,c-2,t-3,t-4-1,2-Bis(4-methoxyphenyl)-3,4-bis(5-phenyl-1,3,4-
oxadiazol-2-yl)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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                91.648(2)
_cell_angle_beta                 107.925(2)
_cell_angle_gamma                91.642(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1746(8)
_cell_length_b                   11.3853(10)
_cell_length_c                   14.5431(12)
_cell_measurement_reflns_used    5978
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.47
_cell_volume                     1443.6(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        '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 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART 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     0.71073
_diffrn_reflns_av_R_equivalents  0.0116
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6052
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.47
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.134
_refine_diff_density_min         -0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5079
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0437
_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^)+(0.0766P)^2^+0.0284P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1156
_refine_ls_wR_factor_ref         0.1329
_reflns_number_gt                3382
_reflns_number_total             5079
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ww6038.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking atoms 'C10', 'H10A', 'H10B', 'H10C' and 'C10'', 'H10D', 'H10E', 'H10F'
 as belonging to disorder groups A/1 and A/2 respectively.

 Antanas Vaitkus,
 2017-03-06

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               2201685