Diethyl 2,2'-({[1,4-phenylenebis(azanediyl)]bis(methylene)}bis(1<i>H</i>-pyrrole-2,1-diyl))diacetate
Alshawi, Jasim; Yousif, Muoayed; Timco, Grigore; Zangana, Karzan H.; Winpenny, Richard; Al-Jeboori, Mohamad J.; IUCrData 1 (2016) x160046–; doi:10.1107/S2414314616000468

data_1542468
_publ_section_title
;
 Diethyl
 2,2'-({[1,4-phenylenebis(azanediyl)]bis(methylene)}bis(1<i>H</i>-pyrrole-2,1-diyl))diacetate
;
_journal_coeditor_code           SU4008
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x160046
_journal_paper_doi               10.1107/S2414314616000468
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C24 H30 N4 O4'
_chemical_formula_moiety         'C24 H30 N4 O4'
_chemical_formula_sum            'C24 H30 N4 O4'
_chemical_formula_weight         438.52
_chemical_name_systematic
'Diethyl 2,2'-({[1,4-phenylenebis(azanediyl)]bis(methylene)}bis(1<i>H</i>-pyrrole-2,1-diyl))diacetate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 114.835(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.1476(2)
_cell_length_b                   17.6289(4)
_cell_length_c                   8.8692(3)
_cell_measurement_reflns_used    5079
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.11
_cell_measurement_theta_min      3.42
_cell_volume                     1156.10(7)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2013)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009), SHELXL2014 (Sheldrick,
2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.3705
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.924
_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  0.0577
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            19988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.512
_diffrn_reflns_theta_min         2.853
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_description       block
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.231
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         2992
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0535
_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^)+(0.0512P)^2^+0.3701P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1349
_reflns_number_gt                1926
_reflns_number_total             2992
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su4008sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 1542468.cif.'
_cod_original_cell_volume        1156.10(6)
_cod_database_code               1542468
_cod_database_fobs_code          1542468
_shelx_hkl_checksum              42712
_shelx_res_checksum              45643
_shelxl_version_number           2014/6