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#$Date: 2025-08-19 00:06:14 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301780 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/17/1551736.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_1551736
loop_
_publ_author_name
'MAROUANI, Houda'
'RZAIGUI, Mohamed'
'AL-DEYAB, Salem S.'
_publ_section_title
;
 Synthesis and Crystal Structure of (3-NH3CH2C5H4NH)SO4·H2O
;
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              25
_journal_paper_doi               10.2116/xraystruct.27.25
_journal_volume                  27
_journal_year                    2011
_chemical_formula_moiety         'C6 H12 N2 O5 S'
_chemical_formula_sum            'C6 H12 N2 O5 S'
_chemical_formula_weight         224.24
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 118.19(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.493(5)
_cell_length_b                   11.560(6)
_cell_length_c                   13.384(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      9
_cell_volume                     885.4(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.937
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56083
_diffrn_reflns_av_R_equivalents  0.1905
_diffrn_reflns_av_sigmaI/netI    0.1444
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10152
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    0.196
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.321
_refine_diff_density_min         -1.002
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         4078
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1224
_refine_ls_R_factor_gt           0.0730
_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)+(0.1075P)²+0.4309P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1775
_refine_ls_wR_factor_ref         0.2080
_reflns_number_gt                2534
_reflns_number_total             4078
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            27_25_1.cif
_cod_data_source_block           new
_cod_original_cell_volume        885.4(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1551736
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
S S 0.61343(10) 0.69140(4) 0.84477(4) 0.02050(14) Uani 1 1 d .
O4 O 0.5235(4) 0.79957(16) 0.78177(15) 0.0326(4) Uani 1 1 d .
O1 O 0.7579(4) 0.72246(16) 0.96672(14) 0.0334(4) Uani 1 1 d .
O2 O 0.7605(4) 0.63179(18) 0.80497(18) 0.0356(4) Uani 1 1 d .
N1 N 0.2238(4) 1.05514(16) 0.98754(16) 0.0246(3) Uani 1 1 d .
H1 H 0.2358 1.1262 1.0087 0.029 Uiso 1 1 calc R
O3 O 0.4211(5) 0.6167(2) 0.8320(2) 0.0435(5) Uani 1 1 d .
C1 C 0.1001(4) 1.03005(18) 0.87618(18) 0.0247(4) Uani 1 1 d .
H1A H 0.0295 1.0893 0.8240 0.030 Uiso 1 1 calc R
N2 N 0.0820(4) 0.90190(18) 0.65672(15) 0.0256(4) Uani 1 1 d .
H2A H 0.1068 0.9767 0.6505 0.038 Uiso 1 1 calc R
H2B H 0.0072 0.8706 0.5879 0.038 Uiso 1 1 calc R
H2C H 0.2183 0.8662 0.6965 0.038 Uiso 1 1 calc R
C2 C 0.0776(4) 0.91709(18) 0.83926(15) 0.0209(3) Uani 1 1 d .
C3 C 0.1836(5) 0.83104(19) 0.91980(18) 0.0261(4) Uani 1 1 d .
H3 H 0.1694 0.7541 0.8972 0.031 Uiso 1 1 calc R
C6 C -0.0615(4) 0.8890(2) 0.71515(18) 0.0264(4) Uani 1 1 d .
H6A H -0.1188 0.8102 0.7064 0.032 Uiso 1 1 calc R
H6B H -0.1955 0.9402 0.6805 0.032 Uiso 1 1 calc R
C5 C 0.3288(4) 0.9730(2) 1.06625(18) 0.0254(4) Uani 1 1 d .
H5 H 0.4133 0.9932 1.1424 0.030 Uiso 1 1 calc R
C4 C 0.3110(5) 0.8591(2) 1.03412(18) 0.0271(4) Uani 1 1 d .
H4 H 0.3832 0.8015 1.0881 0.033 Uiso 1 1 calc R
O5 O 0.6937(8) 0.4294(3) 0.9833(3) 0.0613(8) Uani 1 1 d D
H15 H 0.683(9) 0.432(4) 1.044(2) 0.050(13) Uiso 1 1 d D
H25 H 0.585(7) 0.464(4) 0.926(3) 0.059(15) Uiso 1 1 d D
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 '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 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0056 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0826 0.0763 '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
O3 S O4 110.54(17)
O3 S O2 110.31(15)
O4 S O2 110.03(14)
O3 S O1 109.34(15)
O4 S O1 107.32(12)
O2 S O1 109.25(15)
C5 N1 C1 122.2(2)
C5 N1 H1 118.9
C1 N1 H1 118.9
N1 C1 C2 120.42(19)
N1 C1 H1A 119.8
C2 C1 H1A 119.8
C6 N2 H2A 109.5
C6 N2 H2B 109.5
H2A N2 H2B 109.5
C6 N2 H2C 109.5
H2A N2 H2C 109.5
H2B N2 H2C 109.5
C1 C2 C3 118.09(18)
C1 C2 C6 120.43(19)
C3 C2 C6 121.5(2)
C2 C3 C4 120.4(2)
C2 C3 H3 119.8
C4 C3 H3 119.8
N2 C6 C2 111.3(2)
N2 C6 H6A 109.4
C2 C6 H6A 109.4
N2 C6 H6B 109.4
C2 C6 H6B 109.4
H6A C6 H6B 108.0
N1 C5 C4 119.78(19)
N1 C5 H5 120.1
C4 C5 H5 120.1
C5 C4 C3 119.1(2)
C5 C4 H4 120.4
C3 C4 H4 120.4
H15 O5 H25 116(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S O3 1.460(3)
S O4 1.4664(19)
S O2 1.467(2)
S O1 1.492(2)
N1 C5 1.340(3)
N1 C1 1.349(3)
N1 H1 0.8600
C1 C2 1.379(3)
C1 H1A 0.9300
N2 C6 1.480(3)
N2 H2A 0.8900
N2 H2B 0.8900
N2 H2C 0.8900
C2 C3 1.387(3)
C2 C6 1.504(3)
C3 C4 1.391(3)
C3 H3 0.9300
C6 H6A 0.9700
C6 H6B 0.9700
C5 C4 1.373(3)
C5 H5 0.9300
C4 H4 0.9300
O5 H15 0.853(10)
O5 H25 0.854(10)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O1 0.86 1.78 2.632(3) 172.5 3_677
N1 H1 O4 0.86 2.63 3.203(3) 125.4 3_677
N2 H2A O2 0.89 1.96 2.806(3) 159.2 2_656
N2 H2B O1 0.89 1.98 2.812(3) 154.6 4_475
N2 H2C O4 0.89 1.92 2.808(4) 175.8 .
O5 H15 O3 0.853(10) 2.14(2) 2.948(5) 158(5) 3_667
O5 H25 O3 0.854(10) 2.14(3) 2.921(5) 152(5) .
C3 H3 O5 0.93 2.55 3.226(4) 129.8 3_667
C4 H4 O4 0.93 2.59 3.455(3) 155.8 4_576
C5 H5 O4 0.93 2.56 3.182(3) 124.7 3_677
C6 H6B O3 0.97 2.47 3.374(4) 154.8 2_556
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168303016
