Synthesis, spectroscopic and Hirshfeld surface analysis and fluorescence studies of (2<i>E</i>,2'<i>E</i>)-3,3'-(1,4-phenyl-ene)bis-[1-(4-hy-droxy-phen-yl)prop-2-en-1-one] <i>N</i>,<i>N</i>-di-methyl-formamide disolvate.
Kwong, Huey Chong; Sim, Ai Jia; Chidan Kumar, C. S.; Quah, Ching Kheng; Chantrapromma, Suchada; Naveen, S.; Warad, Ismail; Acta crystallographica. Section E, Crystallographic communications 74 (2018) 835–839; doi:10.1107/S2056989018007429

data_2311571
_publ_section_title
;
 Synthesis, spectroscopic and Hirshfeld surface analysis and fluorescence
 studies of
 (2<i>E</i>,2'<i>E</i>)-3,3'-(1,4-phenyl-ene)bis-[1-(4-hy-droxy-phen-yl)prop-2-en-1-one]
 <i>N</i>,<i>N</i>-di-methyl-formamide disolvate.
;
_journal_coeditor_code           XU5924
_journal_issue                   'Pt 6'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              835
_journal_page_last               839
_journal_paper_doi               10.1107/S2056989018007429
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C24 H18 O4, 2C3 H7 N O'
_chemical_formula_moiety         'C24 H18 O4, 2(C3 H7 N O)'
_chemical_formula_sum            'C30 H32 N2 O6'
_chemical_formula_weight         516.57
_chemical_name_systematic
'(2<i>E</i>,2'<i>E</i>)-3,3'-(1,4-phenylene)bis[1-(4-hydroxyphenyl)prop-2-en-1-one] <i>N</i>,<i>N</i>-dimethylformamide disolvate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                72.867(2)
_cell_angle_beta                 84.649(2)
_cell_angle_gamma                86.710(2)
_cell_formula_units_Z            1
_cell_length_a                   6.0569(5)
_cell_length_b                   9.5801(5)
_cell_length_c                   11.9941(8)
_cell_measurement_reflns_used    4190
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      23.49
_cell_measurement_theta_min      2.41
_cell_volume                     661.86(8)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
SHELXL2013 (Sheldrick, 2015) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material
;
SHELXL2013 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Bruker APEXII DUO CCD area-detector
;
_diffrn_measurement_method       '\f and \w 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  0.0430
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21963
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         1.782
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_description       block
_exptl_crystal_F_000             274
_exptl_crystal_size_max          0.247
_exptl_crystal_size_mid          0.241
_exptl_crystal_size_min          0.097
_refine_diff_density_max         0.169
_refine_diff_density_min         -0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         3039
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0694P)^2^+0.2543P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1560
_refine_ls_wR_factor_ref         0.1771
_reflns_number_gt                1944
_reflns_number_total             3039
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            xu5924sup1.cif
_cod_data_source_block           I
_cod_database_code               2311571
_shelx_estimated_absorpt_t_min   0.978
_shelx_estimated_absorpt_t_max   0.991
_shelx_hkl_checksum              10826
_shelx_res_checksum              67204
_shelxl_version_number           20.13