<i>N</i>,<i>N</i>'-Di-8-quinolyl-2,2'-(<i>o</i>-phenylenedioxy)diacetamide
Wang, Jing-Lin; Acta Crystallographica Section E 65 (2009) o2844–; doi:10.1107/S1600536809041312

data_2223611
_publ_section_title
;
 <i>N</i>,<i>N</i>'-Di-8-quinolyl-2,2'-(<i>o</i>-phenylenedioxy)diacetamide
;
_journal_coeditor_code           BQ2164
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2844
_journal_paper_doi               10.1107/S1600536809041312
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C28 H22 N4 O4'
_chemical_formula_moiety         'C28 H22 N4 O4'
_chemical_formula_sum            'C28 H22 N4 O4'
_chemical_formula_weight         478.50
_chemical_name_systematic
;
<i>N</i>,<i>N</i>'-Di-8-quinolyl-2,2'-(<i>o</i>-phenylenedioxy)diacetamide
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.648(14)
_cell_length_b                   11.459(4)
_cell_length_c                   12.516(5)
_cell_measurement_reflns_used    925
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      20.68
_cell_measurement_theta_min      2.49
_cell_volume                     4682(3)
_computing_cell_refinement       'SMART (Bruker 2001)'
_computing_data_collection       'SMART (Bruker 2001)'
_computing_data_reduction        'SAINT (Bruker 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2001)'
_computing_publication_material  'SHELXTL (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2001)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0602
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4687
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.9889
_exptl_absorpt_correction_T_min  0.9816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick,1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.148
_refine_diff_density_min         -0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         1080
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0366
_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^)+(0.0372P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0834
_reflns_number_gt                670
_reflns_number_total             1080
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bq2164.cif
_cod_data_source_block           I
_cod_database_code               2223611
_cod_database_fobs_code          2223611