Crystal structures and Hirshfeld surface analyses of 4,4'-{[1,3-phenylenebis(methylene)]bis(oxy)}bis(3-methoxybenzaldehyde) and 4,4'-{[(1,4-phenylenebis(methylene)]bis(oxy)}bis(3-methoxybenzaldehyde)
Iqbal, Saleem; Viswanathan, Vijayan; Velmurugan, Devadasan; Abiraman, Tamilselvan; Balasubramanian, Sengottuvelan; Gunasekaran, Krishnasamy; Acta Crystallographica Section E 75 (2019) 875–879; doi:10.1107/S2056989019006662

data_2242958
_publ_section_title
;
 Crystal structures and Hirshfeld surface analyses of
 4,4'-{[1,3-phenylenebis(methylene)]bis(oxy)}bis(3-methoxybenzaldehyde)
 and
 4,4'-{[(1,4-phenylenebis(methylene)]bis(oxy)}bis(3-methoxybenzaldehyde)
;
_journal_coeditor_code           SU5484
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              875
_journal_page_last               879
_journal_paper_doi               10.1107/S2056989019006662
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C24 H22 O6'
_chemical_formula_moiety         'C24 H22 O6'
_chemical_formula_sum            'C24 H22 O6'
_chemical_formula_weight         406.41
_chemical_name_systematic
;
4,4'-{[(1,4-Phenylenebis(methylene)]bis(oxy)}bis(3-methoxybenzaldehyde)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                90
_cell_angle_beta                 102.126(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.6668(5)
_cell_length_b                   7.7470(3)
_cell_length_c                   10.4244(4)
_cell_measurement_reflns_used    2488
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.443
_cell_measurement_theta_min      1.644
_cell_volume                     1000.12(7)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and PLATON (Spek, 2009)
;
_computing_publication_material
;
<i>SHELXL2016/4</i> (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
<i>SHELXL2016/4</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART APEXII area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9260
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.443
_diffrn_reflns_theta_min         1.644
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  0.863
_exptl_absorpt_correction_T_min  0.741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_description       block
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.214
_refine_diff_density_min         -0.213
_refine_ls_extinction_coef       0.012(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
(SHELXL-2016/4; Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         2488
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0567
_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^)+(0.0670P)^2^+0.6516P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1778
_refine_ls_wR_factor_ref         0.1896
_reflns_number_gt                1764
_reflns_number_total             2488
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5484sup1.cif
_cod_data_source_block           II
_cod_database_code               2242958
_cod_database_fobs_code          2242958
_shelx_estimated_absorpt_t_min   0.977
_shelx_estimated_absorpt_t_max   0.987
_shelx_hkl_checksum              75563
_shelx_res_checksum              25806