#------------------------------------------------------------------------------
#$Date: 2020-12-06 10:40:06 +0200 (Sun, 06 Dec 2020) $
#$Revision: 259585 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/16/7241672.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7241672
loop_
_publ_author_name
'Ciou, Ji-Ming'
'Zhu, Hong-Feng'
'Chang, Chia-Wen'
'Chen, Jing-Yun'
'Lin, Ya-Fan'
_publ_section_title
;
 Physical organic studies and dynamic covalent chemistry of picolyl
 heterocyclic amino aminals
;
_journal_issue                   66
_journal_name_full               'RSC Advances'
_journal_page_first              40421
_journal_page_last               40427
_journal_paper_doi               10.1039/D0RA08527H
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C10 H10 N4'
_chemical_formula_sum            'C10 H10 N4'
_chemical_formula_weight         186.22
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-10-27 deposited with the CCDC.	2020-10-30 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 104.655(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.8629(17)
_cell_length_b                   7.7228(7)
_cell_length_c                   14.8431(14)
_cell_measurement_reflns_used    6474
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.356
_cell_measurement_theta_min      2.837
_cell_volume                     1870.1(3)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2005)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'D8 Venture'
_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  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14202
_diffrn_reflns_theta_full        25.37
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.9949
_exptl_absorpt_correction_T_min  0.9466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.143
_refine_diff_density_min         -0.159
_refine_diff_density_rms         0.029
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1705
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0352
_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/[σ²(Fo²)+(0.0386P)²+1.0910P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0901
_reflns_number_gt                1486
_reflns_number_total             1705
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0ra08527h3.cif
_cod_data_source_block           d21627
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7241672
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.23420(9) 0.70813(19) 0.72890(10) 0.0404(4) Uani 1 1 d . . .
H1 H 0.1827 0.7505 0.7341 0.048 Uiso 1 1 calc R . .
C2 C 0.29725(9) 0.70074(18) 0.80858(10) 0.0406(4) Uani 1 1 d . . .
H2 H 0.2893 0.7360 0.8670 0.049 Uiso 1 1 calc R . .
C3 C 0.37216(8) 0.64069(18) 0.80101(9) 0.0376(3) Uani 1 1 d . . .
H3 H 0.4171 0.6331 0.8544 0.045 Uiso 1 1 calc R . .
C4 C 0.38095(8) 0.59166(17) 0.71448(9) 0.0320(3) Uani 1 1 d . . .
H4 H 0.4323 0.5513 0.7076 0.038 Uiso 1 1 calc R . .
C5 C 0.31424(7) 0.60191(15) 0.63792(8) 0.0260(3) Uani 1 1 d . . .
C6 C 0.31747(7) 0.54891(17) 0.54076(8) 0.0312(3) Uani 1 1 d . . .
H6A H 0.2757 0.4582 0.5182 0.037 Uiso 1 1 calc R . .
H6AB H 0.3028 0.6502 0.4990 0.037 Uiso 1 1 calc R . .
C7 C 0.42342(7) 0.32422(16) 0.56322(8) 0.0271(3) Uani 1 1 d . . .
C8 C 0.40328(9) 0.06668(18) 0.62677(10) 0.0413(4) Uani 1 1 d . . .
H8 H 0.3696 -0.0108 0.6502 0.050 Uiso 1 1 calc R . .
C9 C 0.48088(9) 0.01412(19) 0.62641(10) 0.0431(4) Uani 1 1 d . . .
H9 H 0.5017 -0.0955 0.6502 0.052 Uiso 1 1 calc R . .
C10 C 0.52707(8) 0.12838(19) 0.58979(9) 0.0384(3) Uani 1 1 d . . .
H10 H 0.5808 0.0948 0.5877 0.046 Uiso 1 1 calc R . .
N1 N 0.24094(6) 0.65935(14) 0.64459(7) 0.0337(3) Uani 1 1 d . . .
N2 N 0.39631(6) 0.48404(14) 0.53422(7) 0.0316(3) Uani 1 1 d . . .
H2A H 0.4267 0.5524 0.5087 0.038 Uiso 1 1 d R . .
N3 N 0.37281(7) 0.22083(15) 0.59589(8) 0.0353(3) Uani 1 1 d . . .
N4 N 0.49995(6) 0.28387(14) 0.55719(7) 0.0315(3) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 124.15(12) . . ?
N1 C1 H1 117.9 . . ?
C2 C1 H1 117.9 . . ?
C3 C2 C1 117.97(12) . . ?
C3 C2 H2 121.0 . . ?
C1 C2 H2 121.0 . . ?
C2 C3 C4 118.97(12) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C5 119.41(12) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 122.10(11) . . ?
N1 C5 C6 114.59(10) . . ?
C4 C5 C6 123.30(11) . . ?
N2 C6 C5 114.39(10) . . ?
N2 C6 H6A 108.7 . . ?
C5 C6 H6A 108.7 . . ?
N2 C6 H6AB 108.7 . . ?
C5 C6 H6AB 108.7 . . ?
H6A C6 H6AB 107.6 . . ?
N3 C7 N2 117.61(11) . . ?
N3 C7 N4 126.15(11) . . ?
N2 C7 N4 116.23(11) . . ?
N3 C8 C9 123.29(13) . . ?
N3 C8 H8 118.4 . . ?
C9 C8 H8 118.4 . . ?
C8 C9 C10 116.59(13) . . ?
C8 C9 H9 121.7 . . ?
C10 C9 H9 121.7 . . ?
N4 C10 C9 123.02(12) . . ?
N4 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
C1 N1 C5 117.39(11) . . ?
C7 N2 C6 122.59(10) . . ?
C7 N2 H2A 119.8 . . ?
C6 N2 H2A 117.6 . . ?
C8 N3 C7 115.47(11) . . ?
C10 N4 C7 115.43(11) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.3390(17) . ?
C1 C2 1.377(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.377(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.3825(18) . ?
C3 H3 0.9500 . ?
C4 C5 1.3843(18) . ?
C4 H4 0.9500 . ?
C5 N1 1.3403(15) . ?
C5 C6 1.5133(17) . ?
C6 N2 1.4468(15) . ?
C6 H6A 0.9900 . ?
C6 H6AB 0.9900 . ?
C7 N3 1.3456(16) . ?
C7 N2 1.3483(16) . ?
C7 N4 1.3524(15) . ?
C8 N3 1.3312(18) . ?
C8 C9 1.371(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.377(2) . ?
C9 H9 0.9500 . ?
C10 N4 1.3316(18) . ?
C10 H10 0.9500 . ?
N2 H2A 0.8848 . ?
