Substituent swap affect the crystal structure and properties of N-benzyl-4-amino-1, 2, 4-triazole related organic salts
Wang, Jin-Wen; Li, Yao-Jia; Chen, Chen; Luo, Yang-Hui; Sun, Baiwang; New J. Chem. 41 (2017) 13846–13854; doi:10.1039/C7NJ03445H

data_7056667
_publ_section_title
;
 Substituent swap affect the crystal structure and properties of
 N-benzyl-4-amino-1, 2, 4-triazole related organic salts
;
_journal_issue                   22
_journal_name_full               'New J. Chem.'
_journal_page_first              13846
_journal_page_last               13854
_journal_paper_doi               10.1039/C7NJ03445H
_journal_volume                  41
_journal_year                    2017
_chemical_formula_sum            'C10 H11 N5 O5'
_chemical_formula_weight         281.24
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc1n7tvk
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2017-01-11 deposited with the CCDC.
2017-10-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.15(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8062(18)
_cell_length_b                   17.518(4)
_cell_length_c                   8.1176(16)
_cell_measurement_reflns_used    1614
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.481
_cell_measurement_theta_min      3.294
_cell_volume                     1219.4(5)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_unetI/netI     0.0718
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8037
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         3.294
_exptl_absorpt_coefficient_mu    0.125
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_description       prism
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2776
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.169
_refine_ls_R_factor_all          0.1555
_refine_ls_R_factor_gt           0.0875
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0780P)^2^+0.2811P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1798
_refine_ls_wR_factor_ref         0.2043
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1614
_reflns_number_total             2776
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj03445h2.cif
_cod_data_source_block           1
_cod_original_cell_volume        1219.4(4)
_cod_database_code               7056667
_shelxl_version_number           2014-3
_shelx_res_checksum              34436