4-Ethoxyimino-<i>N</i>'-methoxypyrrolidin-1-ium-3-carboximidamidium dichloride
Guo, Qiang; Sun, Lanying; Guo, Huiyuan; Liu, Mingliang; Acta Crystallographica Section E 65 (2009) o580–; doi:10.1107/S1600536809004772

data_2221158
_publ_section_title
;
 4-Ethoxyimino-<i>N</i>'-methoxypyrrolidin-1-ium-3-carboximidamidium
 dichloride
;
_journal_coeditor_code           PK2146
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o580
_journal_paper_doi               10.1107/S1600536809004772
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C8 H18 N4 O2 2+, 2Cl -'
_chemical_formula_moiety         'C8 H18 N4 O2 2+, 2(Cl -)'
_chemical_formula_sum            'C8 H18 Cl2 N4 O2'
_chemical_formula_weight         273.16
_chemical_name_systematic
;4-Ethoxyimino-<i>N</i>'-methoxypyrrolidin-1-ium-3-carboximidamidium
 dichloride
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.7355(14)
_cell_length_b                   8.8506(12)
_cell_length_c                   26.334(2)
_cell_measurement_reflns_used    3944
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.107
_cell_measurement_theta_min      2.221
_cell_volume                     2968.3(6)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction
'SAINT (Bruker, 1999) and SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0616
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            14370
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.55
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.432
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_correction_T_min  0.907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.330
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2597
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0773
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0819P)^2^+7.7771P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2030
_refine_ls_wR_factor_ref         0.2102
_reflns_number_gt                1986
_reflns_number_total             2597
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2146.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P2n 2ab'
_cod_database_code               2221158
_cod_database_fobs_code          2221158