1,5-Bis(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one 1.333-hydrate‒1,5-bis(3-bromo-4,5-dimethoxyphenyl)penta-1,4-dien-3-one 1.333-hydrate 0.919(3):0.081(3) cocrystal
Ravindra, H. J.; Dharmaprakash, S. M.; Harrison, William T. A.; Acta Crystallographica Section E 63 (2007) o2877–o2879; doi:10.1107/S1600536807021551

data_2213708
_publ_section_title
;
 1,5-Bis(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one
 1.333-hydrate--1,5-bis(3-bromo-4,5-dimethoxyphenyl)penta-1,4-dien-3-one
 1.333-hydrate 0.919(3):0.081(3) cocrystal
;
_journal_coeditor_code           BV2056
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2877
_journal_page_last               o2879
_journal_paper_doi               10.1107/S1600536807021551
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'0.919C23 H26 O7, 0.081C21 H20 Br2 O5, 1.333H2 O'
_chemical_formula_moiety
'0.919C23 H26 O7, 0.081C21 H20 Br2 O5, 1.333H2 O'
_chemical_formula_sum            'C22.84 H28.18 Br0.16 O8.17'
_chemical_formula_weight         446.26
_chemical_name_systematic
;
1,5-Bis(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one 1.333-hydrate--1,5-
bis(3-bromo-4,5-dimethoxyphenyl)penta-1,4-dien-3-one 1.333-hydrate
0.919(3):0.081(3) cocrystal
;
_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                 90.305(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   34.035(3)
_cell_length_b                   8.4017(9)
_cell_length_c                   7.4385(5)
_cell_measurement_reflns_used    2202
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     2127.0(3)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
;
SCALEPACK and DENZO (Otwinowski & Minor, 1997), and SORTAV (Blessing,
1995)
;
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f'
_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  0.0753
_diffrn_reflns_av_sigmaI/netI    0.0942
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            8542
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         3.70
_exptl_absorpt_coefficient_mu    0.404
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             945
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.315
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         2346
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1382
_refine_ls_R_factor_gt           0.0642
_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^)+(0.0648P)^2^+0.7883P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1313
_refine_ls_wR_factor_ref         0.1581
_reflns_number_gt                1278
_reflns_number_total             2346
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv2056.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2213708
_cod_database_fobs_code          2213708