<i>N</i>,<i>N</i>'-Bis[2-(methoxycarbonyl)ethyl]ethane-1,2-diammonium dichloride
Kaluderović, Goran N.; Paethanom, Anchan; Wagner, Christoph; Sabo, Tibor J.; Schmidt, Harry; Acta Crystallographica Section E 64 (2008) o1232–; doi:10.1107/S1600536808016565

data_2218783
_publ_section_title
;
 <i>N</i>,<i>N</i>'-Bis[2-(methoxycarbonyl)ethyl]ethane-1,2-diammonium
 dichloride
;
_journal_coeditor_code           PK2097
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1232
_journal_paper_doi               10.1107/S1600536808016565
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C10 H22 N2 O4 2+ , 2Cl -'
_chemical_formula_moiety         'C10 H22 N2 O4 2+ , 2Cl -'
_chemical_formula_sum            'C10 H22 Cl2 N2 O4'
_chemical_formula_weight         305.20
_chemical_name_systematic
;
N,N'-Bis[2-(methoxycarbonyl)ethyl]ethane-1,2-diammonium dichloride
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.763(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.9030(8)
_cell_length_b                   10.3327(10)
_cell_length_c                   8.3269(10)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.2
_cell_measurement_theta_min      7.7
_cell_volume                     749.92(14)
_computing_cell_refinement       'STADI4 (Stoe & Cie, 1996)'
_computing_data_collection       'STADI4 (Stoe & Cie, 1996)'
_computing_data_reduction        'STADI4 (Stoe & Cie, 1996)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Stoe STADI4'
_diffrn_measurement_method       \w/2\q
_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  0.0572
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5296
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.34
_diffrn_standards_decay_%        'random variation +-5'
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.441
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.217
_refine_ls_extinction_coef       0.012(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         1324
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0362
_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^)+(0.0263P)^2^+0.2601P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0854
_reflns_number_gt                1021
_reflns_number_total             1324
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2097.cif
_cod_data_source_block           I
_cod_original_cell_volume        749.93(13)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2218783
_cod_database_fobs_code          2218783