Protonated bis(quinuclidine) included in layered bis(urea)–bromide and -iodide hosts: new ternary urea inclusion compounds
Nicolás Yutronic; Juan Merchán; Guillermo González; María Teresa Garland; J. Chem. Soc., Perkin Trans. 2  (2002) 1956–1959; doi:10.1039/b201053b

data_7204367
_publ_section_title
;
 Protonated bis(quinuclidine) included in layered bis(urea)--bromide
 and -iodide hosts: new ternary urea inclusion compounds
;
_journal_issue                   11
_journal_name_full               'J. Chem. Soc., Perkin Trans. 2'
_journal_page_first              1956
_journal_page_last               1959
_journal_paper_doi               10.1039/b201053b
_journal_year                    2002
_chemical_formula_iupac          '(C O N2 H4)2, (C7 H13 N)2, (H +), (Br -)'
_chemical_formula_moiety         'C7 H13 N, C7 H14 N +, 2(C H4 N2 O), Br -'
_chemical_formula_sum            'C16 H35 Br N6 O2'
_chemical_formula_weight         423.4
_chemical_name_systematic
; 
(Bis-quinuclidine-protonated) (urea-bromide)
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_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                 112.19(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.323(8)
_cell_length_b                   7.145(3)
_cell_length_c                   8.566(4)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.28
_cell_volume                     1095.1(9)
_computing_cell_refinement       'SMART-NT V5.624 (Bruker, 2001)'
_computing_data_collection       'SMART-NT V5.624 (Bruker, 2001)'
_computing_data_reduction        'SAINT-NT V6.02a (Bruker, 2000)'
_computing_molecular_graphics    'XP in SHELXTL/PC(Sheldrick,1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.495
_diffrn_measurement_device_type  'Smart Apex'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1289
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1046
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    1.897
_exptl_absorpt_correction_type   'empirical from intensities'
_exptl_absorpt_process_details   'SADABS in SAINT_NT V6.02a (Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1046
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.1787
_refine_ls_R_factor_gt           0.0607
_refine_ls_shift/su_max          0.877
_refine_ls_shift/su_mean         0.092
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0728P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1489
_reflns_number_gt                472
_reflns_number_total             1046
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b201053b.txt
_cod_data_source_block           (1)
_cod_depositor_comments
;

2025-08-22
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         211.7
_cod_original_formula_moiety         '(C7 H13.5 Br.5 N), (C H4 N2 O)'
_cod_original_formula_iupac          '(C O N2 H4)2, (C7 H13 N)2, (H +), (Br -)'
_cod_original_formula_units_Z            4
_cod_original_cell_volume        1095.0(8)
_cod_original_sg_symbol_H-M      C2
_cod_original_formula_sum        'C8 H17.5 Br.5 N3 O'
_cod_database_code               7204367