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_2013317
_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          'C29 H18 Cl2 O8'
_chemical_formula_moiety         'C29 H18 Cl2 O8'
_chemical_formula_sum            'C29 H18 Cl2 O8'
_chemical_formula_weight         565.33
_chemical_name_common
Bis(6-chloro-2-furyl-4-chromanone-3-yloxy)propane
_chemical_name_systematic
;
3,3'-Propylenedioxybis[6-chloro-2-(2-furyl)flavanone]
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.7840(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.0485(2)
_cell_length_b                   7.61440(10)
_cell_length_c                   20.7890(2)
_cell_measurement_reflns_used    10418
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.63
_cell_measurement_theta_min      1.54
_cell_volume                     2340.04(5)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1997)'
_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 0.901
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_device_type
;
Siemens SMART CCD area-detector
;
_diffrn_measurement_method       \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  0.0878
_diffrn_reflns_av_sigmaI/netI    0.0943
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            15953
_diffrn_reflns_theta_full        28.63
_diffrn_reflns_theta_max         28.63
_diffrn_reflns_theta_min         1.54
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.335
_exptl_absorpt_correction_T_max  0.9483
_exptl_absorpt_correction_T_min  0.8665
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_meas      0.44
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.459
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5813
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.924
_refine_ls_R_factor_all          0.089
_refine_ls_R_factor_gt           0.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1380
_refine_ls_wR_factor_ref         0.1525
_reflns_number_gt                3529
_reflns_number_total             5813
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1583.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2013317