Crystal structure of diethyl 3,3'-{2,2'-(1<i>E</i>)-[1,4-phenylenebis(azan-1-yl-1-ylidene)]bis(methan-1-yl-1-ylidene)bis(1<i>H</i>-pyrrole-2,1-diyl)}dipropanoate
Alshawi, Jasim; Yousif, Muoayed; Timco, Gregore; Vitorica Yrezabal, Inigo J.; Winpenny, Richard; Al-Jeboori, Mohamad J.; Acta Crystallographica Section E 71 (2015) o259–o260; doi:10.1107/S2056989015005113

data_2240524
_publ_section_title
;
 Crystal structure of diethyl
 3,3'-{2,2'-(1<i>E</i>)-[1,4-phenylenebis(azan-1-yl-1-ylidene)]bis(methan-1-yl-1-ylidene)bis(1<i>H</i>-pyrrole-2,1-diyl)}dipropanoate
;
_journal_coeditor_code           HB7371
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o259
_journal_page_last               o260
_journal_paper_doi               10.1107/S2056989015005113
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C26 H30 N4 O4'
_chemical_formula_moiety         'C26 H30 N4 O4'
_chemical_formula_sum            'C26 H30 N4 O4'
_chemical_formula_weight         462.54
_chemical_name_systematic
'Diethyl 3,3'-{2,2'-(1<i>E</i>)-[1,4-phenylenebis(azan-1-yl-1-ylidene)]bis(methan-1-yl-1-ylidene)bis(1<i>H</i>-pyrrole-2,1-diyl)}dipropanoate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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
_audit_creation_method
;
Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_cell_angle_alpha                90
_cell_angle_beta                 94.395(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.6153(10)
_cell_length_b                   8.1227(4)
_cell_length_c                   13.9404(8)
_cell_measurement_reflns_used    1750
_cell_measurement_temperature    150.04(11)
_cell_measurement_theta_max      27.5070
_cell_measurement_theta_min      3.7650
_cell_volume                     2440.4(2)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2013)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150.04(11)
_diffrn_detector_area_resol_mean 10.3705
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.853
_diffrn_measurement_device_type
'Agilent SuperNova (Single source at offset, Atlas)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6592
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.509
_diffrn_reflns_theta_min         2.931
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61270
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2013)
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2900
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.1121
_refine_ls_R_factor_gt           0.0548
_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^)+(0.0338P)^2^+0.0686P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1382
_reflns_number_gt                1697
_reflns_number_total             2900
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7371sup1.cf
_cod_data_source_block           I
_cod_depositor_comments
;

2019-10-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_moiety     'C13 H15 N2 O2'
_cod_original_formula_iupac      'C13 H15 N2 O2'
_cod_original_formula_sum        'C13 H15 N2 O2'
_cod_original_formula_units_Z    8
_cod_original_formula_weight     231.27
_cod_database_code               2240524
_cod_database_fobs_code          2240524
_shelx_hkl_checksum              28764
_shelx_res_checksum              23061
_shelxl_version_number           2014/6