Crystal structures of salen-type ligands 2-[(1<i>E</i>)-({1-(3-chloro-phen-yl)-2-[(<i>E</i>)-(2-hy-droxy-benzyl-idene)amino]-prop-yl}imino)-meth-yl]phenol and 2-[(1<i>E</i>)-({1-(4-chloro-phen-yl)-2-[(<i>E</i>)-(2-hy-droxy-benzyl-idene)amino]-prop-yl}imino)-meth-yl]phenol.
Gayathri, A.; Rajeswari, K.; Vidhyasagar, T.; Selvanayagam, S.; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 1878–1881; doi:10.1107/S2056989017016292

data_2311530
_publ_section_title
;
 Crystal structures of salen-type ligands
 2-[(1<i>E</i>)-({1-(3-chloro-phen-yl)-2-[(<i>E</i>)-(2-hy-droxy-benzyl-idene)amino]-prop-yl}imino)-meth-yl]phenol
 and
 2-[(1<i>E</i>)-({1-(4-chloro-phen-yl)-2-[(<i>E</i>)-(2-hy-droxy-benzyl-idene)amino]-prop-yl}imino)-meth-yl]phenol.
;
_journal_coeditor_code           ZQ2239
_journal_issue                   'Pt 12'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1878
_journal_page_last               1881
_journal_paper_doi               10.1107/S2056989017016292
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C23 H21 Cl N2 O2'
_chemical_formula_moiety         'C23 H21 Cl N2 O2'
_chemical_formula_sum            'C23 H21 Cl N2 O2'
_chemical_formula_weight         392.87
_chemical_name_systematic
2-[(1<i>E</i>)-({1-(3-Chlorophenyl)-2-[(<i>E</i>)-(2-hydroxybenzylidene)amino]propyl}imino)methyl]phenol
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 117.207(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.8126(7)
_cell_length_b                   7.0224(3)
_cell_length_c                   12.8169(6)
_cell_measurement_reflns_used    4564
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.7
_cell_measurement_theta_min      3.1
_cell_volume                     1025.61(9)
_computing_cell_refinement
;
APEX2 and SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT and XPREP (Bruker, 2004)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15137
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.857
_diffrn_reflns_theta_min         3.051
_exptl_absorpt_coefficient_mu    0.207
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.155
_refine_diff_density_min         -0.211
_refine_ls_abs_structure_details
;
 Refined as an inversion twin
;
_refine_ls_abs_structure_Flack   0.27(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4892
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.1121
_refine_ls_R_factor_gt           0.0439
_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^)+(0.0355P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0873
_reflns_number_gt                2738
_reflns_number_total             4892
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zq2239sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2311530
_shelx_estimated_absorpt_t_min   0.931
_shelx_estimated_absorpt_t_max   0.950
_shelx_hkl_checksum              47223
_shelx_res_checksum              75267