<i>N</i>-(Carbamoylmethyl)pyridinium Perchlorate and <i>N</i>-(Carbamoylmethyl)-<i>N</i>'-methyl-4,4'-bipyridinium Diperchlorate Hydrate
Sakai, K.; Ikuta, Y.; Shiomi, M.; Tamane, T.; Tomita, Y.; Tsubomura, T.; Nemoto, N.; Acta Crystallographica Section C 53 (1997) 331–334; doi:10.1107/S010827019601311X

data_2006019
_publ_section_title
;
 <i>N</i>-(Carbamoylmethyl)pyridinium Perchlorate and
 <i>N</i>-(Carbamoylmethyl)-<i>N</i>'-methyl-4,4'-bipyridinium
 Diperchlorate Hydrate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              331
_journal_page_last               334
_journal_paper_doi               10.1107/S010827019601311X
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'C13 H15 N3 O 2+ , 2Cl O4 - , H2 O'
_chemical_formula_moiety         'C13 H15 N3 O, (Cl O4)2, H2 O'
_chemical_formula_sum            'C13 H17 Cl2 N3 O10'
_chemical_formula_weight         446.20
_chemical_name_systematic
;
N-carbamoylmethyl-N'-methyl-4,4'-bipyridinium bis(perchlorate) hydrate
;
_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'
_audit_creation_method           'teXsan (modified by Ken Sakai)'
_cell_angle_alpha                90
_cell_angle_beta                 106.56(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.528(3)
_cell_length_b                   8.643(3)
_cell_length_c                   19.141(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.0
_cell_measurement_theta_max      35.00
_cell_measurement_theta_min      32.98
_cell_volume                     1828.0(8)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan: PROCESS (MSC)'
_computing_publication_material  'teXsan: FINISH (MSC)'
_computing_structure_refinement  'teXsan: LS (MSC)'
_computing_structure_solution    'SIR88 (Burla et al., 1989)'
_diffrn_ambient_temperature      296.0
_diffrn_measurement_device       'Rigaku AFC5S'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_sigmaI/netI    0.0571
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            3095
_diffrn_reflns_theta_max         60
_diffrn_reflns_theta_min         2.40
_diffrn_standards_decay_%        2.01
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.768
_exptl_absorpt_correction_T_max  0.39
_exptl_absorpt_correction_T_min  0.29
_exptl_absorpt_correction_type
'empirical, \y scans (North, Phillips & Mathews, 1968)'
_exptl_absorpt_process_details   'psi-scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_description       prism
_exptl_crystal_F_000             920.00
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.33
_refine_ls_abs_structure_details
;
NONE
;
_refine_ls_extinction_coef       10(3)
_refine_ls_extinction_method     Zachariasen_(1968)_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   2.89
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     314
_refine_ls_number_reflns         2016
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0569
_refine_ls_shift/esd_max         0.0040
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'sigma_w = 1/[\s^2^(F)+0.0004F^2^]'
_refine_ls_wR_factor_obs         0.0624
_reflns_number_observed          2016
_reflns_number_total             2933
_reflns_observed_criterion       I_>_3.0_sigma(I)
_cod_data_source_file            ta1092.cif
_cod_data_source_block           2
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-24
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C13 Cl2 H17 N3 O10'
_cod_database_code               2006019