3,3'-[<i>o</i>-Phenylenebis(methyleneoxy)]bis(6-chloroflavone) and 3,3'-propylenedioxybis[6-chloro-2-(2-furyl)-4<i>H</i>-1-benzopyran-4-one]
Thinagar, S.; Velmurugan, D.; Shanmuga Sundara Raj, S.; Fun, Hoong-Kun; Gupta, S. C.; Merazig, H.; Bouacida, S.; Acta Crystallographica Section C 59 (2003) o181–o183; doi:10.1107/S0108270103002361

data_2013316
_publ_section_title
;
 3,3'-[<i>o</i>-Phenylenebis(methyleneoxy)]bis(6-chloroflavone) and
 3,3'-propylenedioxybis[6-chloro-2-(2-furyl)-4<i>H</i>-1-benzopyran-4-one]
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o181
_journal_page_last               o183
_journal_paper_doi               10.1107/S0108270103002361
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C38 H24 Cl2 O6'
_chemical_formula_moiety         'C38 H24 Cl2 O6'
_chemical_formula_sum            'C38 H24 Cl2 O6'
_chemical_formula_weight         647.47
_chemical_name_common            Bis(6-chloroflavanone-3-yloxy)-o-xylene
_chemical_name_systematic
;
3,3'-[o-Phenylenebis(methyleneoxy)]bis(6-chloro-2-phenylflavanone)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 91.393(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.2360(10)
_cell_length_b                   10.799(4)
_cell_length_c                   21.775(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      1.2
_cell_volume                     3111.5(13)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1996)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 and PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.467
_diffrn_measured_fraction_theta_max 0.467
_diffrn_measurement_device_type
;
Enraf-Nonius CAD-4
;
_diffrn_measurement_method       'Non-profiled w/2\q'
_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  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0972
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            4781
_diffrn_reflns_theta_full        30.41
_diffrn_reflns_theta_max         30.41
_diffrn_reflns_theta_min         2.43
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.257
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.447
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         4612
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1929
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1073P)^2^+1.2599P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1507
_refine_ls_wR_factor_ref         0.2298
_reflns_number_gt                1928
_reflns_number_total             4612
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1583.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2013316
_cod_database_fobs_code          2013316