Crystal structure of diethyl 2,2'-[((1<i>E</i>,1'<i>E</i>)-{[(1<i>R</i>,4<i>R</i>)-cyclohexane-1,4-diyl]bis(azanylylidene)}bis(methanylylidene))bis(1<i>H</i>-pyrrole-2,1-diyl)]diacetate
Alshawi, Jasim; Yousif, Muoayed; Zangana, Karzan H.; Vitorica Yrezabal, Inigo J.; Winpenny, Richard; Al-Jeboori, Mohamad J.; Acta Crystallographica Section E 71 (2015) o165–o166; doi:10.1107/S2056989015002674

data_2240431
_publ_section_title
;
 Crystal structure of diethyl
 2,2'-[((1<i>E</i>,1'<i>E</i>)-{[(1<i>R</i>,4<i>R</i>)-cyclohexane-1,4-diyl]bis(azanylylidene)}bis(methanylylidene))bis(1<i>H</i>-pyrrole-2,1-diyl)]diacetate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o165
_journal_page_last               o166
_journal_paper_doi               10.1107/S2056989015002674
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C24 H32 N4 O4'
_chemical_formula_moiety         'C24 H32 N4 O4'
_chemical_formula_sum            'C24 H32 N4 O4'
_chemical_formula_weight         440.54
_chemical_name_systematic
;Diethyl
2,2'-[((1<i>E</i>,1'<i>E</i>)-{[(1<i>R</i>,4<i>R</i>)-cyclohexane-1,4-diyl]bis(azanylylidene)}bis(methanylylidene))bis(1<i>H</i>-pyrrole-2,1-diyl)]diacetate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                115.166(9)
_cell_angle_beta                 92.105(7)
_cell_angle_gamma                113.288(8)
_cell_formula_units_Z            1
_cell_length_a                   8.5531(6)
_cell_length_b                   8.8379(7)
_cell_length_c                   9.6492(9)
_cell_measurement_reflns_used    1515
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.68
_cell_measurement_theta_min      3.27
_cell_volume                     587.68(11)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2013)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 10.37
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.838
_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  0.0282
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4657
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         29.44
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_description       block
_exptl_crystal_F_000             236
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.176
_refine_diff_density_min         -0.246
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2734
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0553
_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^)+(0.0363P)^2^+0.1039P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1239
_reflns_number_gt                1827
_reflns_number_total             2734
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su5080sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        587.68(10)
_cod_database_code               2240431
_cod_database_fobs_code          2240431
_shelx_hkl_checksum              36299
_shelx_res_checksum              35983