Influence of 1,4-dioxane solvent inclusion on the crystal structure of 5,5'-diphenyl-2,2'-(<i>p</i>-phenylene)di-1,3-oxazole (POPOP)
Schindler, Diana; Felsmann, Marika; Weber, Edwin; Acta Crystallographica Section C 66 (2010) o361–o363; doi:10.1107/S0108270110022092

data_2017697
_publ_section_title
;
 Influence of 1,4-dioxane solvent inclusion on the crystal structure of
 5,5'-diphenyl-2,2'-(<i>p</i>-phenylene)di-1,3-oxazole (POPOP)
;
_journal_coeditor_code           EG3047
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o361
_journal_page_last               o363
_journal_paper_doi               10.1107/S0108270110022092
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C24 H16 N2 O2 , 2C4 H8 O2'
_chemical_formula_moiety         'C24 H16 N2 O2 , 2C4 H8 O2'
_chemical_formula_sum            'C32 H32 N2 O6'
_chemical_formula_weight         540.60
_chemical_melting_point_gt       519
_chemical_melting_point_lt       519
_chemical_name_common            'POPOP . 2dioxane'
_chemical_name_systematic
;
5,5'-diphenyl-2,2'-(<i>p</i>-phenylene)di-1,3-oxazole dioxane disolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.977(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.2424(6)
_cell_length_b                   5.9115(3)
_cell_length_c                   18.5046(9)
_cell_measurement_reflns_used    4956
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      32.27
_cell_measurement_theta_min      3.36
_cell_volume                     1326.24(11)
_computing_cell_refinement       'SMART (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0193
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22800
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.36
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.9916
_exptl_absorpt_correction_T_min  0.9599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.188
_refine_diff_density_min         -0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2324
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0302
_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^)+(0.0318P)^2^+0.4537P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0690
_refine_ls_wR_factor_ref         0.0750
_reflns_number_gt                1857
_reflns_number_total             2324
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            eg3047.cif
_cod_data_source_block           II
_cod_depositor_comments
;
 Marking atoms 'CG1', 'CG2' and 'CG3' as dummy atoms.

 Antanas Vaitkus,
 2017-02-19
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2017697
_cod_database_fobs_code          2017697