Diethyl 2,2'-(ethylenediimino)di(cyclopentenecarboxylate)
Görls, Helmar; Johannes Notni; Kempe, Kristian; Anders, Ernst; Acta Crystallographica Section E 63 (2007) o4095–o4095; doi:10.1107/S1600536807045539

data_2215451
_publ_section_title
;
 Diethyl 2,2'-(ethylenediimino)di(cyclopentenecarboxylate)
;
_journal_coeditor_code           DN2230
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4095
_journal_page_last               o4095
_journal_paper_doi               10.1107/S1600536807045539
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C18 H28 N2 O4'
_chemical_formula_moiety         'C18 H28 N2 O4'
_chemical_formula_sum            'C18 H28 N2 O4'
_chemical_formula_weight         336.42
_chemical_name_systematic
;
Diethyl 2,2'-(ethylenediimino)di(cyclopentenecarboxylate)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                92.908(4)
_cell_angle_beta                 95.723(5)
_cell_angle_gamma                97.278(5)
_cell_formula_units_Z            2
_cell_length_a                   7.2622(4)
_cell_length_b                   10.5603(9)
_cell_length_c                   11.9036(9)
_cell_measurement_temperature    183(2)
_cell_volume                     899.17(11)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP (Siemens, 1990)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0537
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6086
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.383
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3981
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0615
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0888P)^2^+0.3965P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1540
_refine_ls_wR_factor_ref         0.1779
_reflns_number_gt                2742
_reflns_number_total             3981
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2230.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2215451
_cod_database_fobs_code          2215451