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#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/56/2105684.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2105684
loop_
_publ_author_name
'Choudhury, R. R.'
'Chitra, R.'
'Aliouane, N.'
'Schefer, J.'
_publ_section_title
;
 Ferroelectric glycine silver nitrate: a single-crystal neutron
 diffraction study
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              595
_journal_page_last               602
_journal_paper_doi               10.1107/S2052519213024573
_journal_volume                  69
_journal_year                    2013
_chemical_formula_moiety         'C4 H10 Ag2 N2 O4, 2(N O3)'
_chemical_formula_sum            'C4 H10 Ag2 N4 O10'
_chemical_formula_weight         244.95
_chemical_name_common            'Glycine Silver Nitrate'
_chemical_name_systematic
;
 Glycine Silver Nitrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 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                 100.20(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.451(5)
_cell_length_b                   19.493(9)
_cell_length_c                   5.541(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.6
_cell_measurement_theta_min      3.4
_cell_volume                     579.5(6)
_computing_cell_refinement       Rafin
_computing_data_collection       HKLgen
_computing_data_reduction        TriCs_ccl
_computing_molecular_graphics    Ortep
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.689
_diffrn_measured_fraction_theta_max 0.689
_diffrn_measurement_device_type  'four circle diffractometer'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'spallation source'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.17610
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            333
_diffrn_reflns_theta_full        28.66
_diffrn_reflns_theta_max         28.66
_diffrn_reflns_theta_min         3.47
_exptl_absorpt_coefficient_mu    13.382
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    2.861
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       transparent
_exptl_crystal_F_000             19
_exptl_crystal_size_max          6
_exptl_crystal_size_mid          2
_exptl_crystal_size_min          1
_refine_diff_density_max         0.101
_refine_diff_density_min         -0.093
_refine_ls_extinction_coef       11(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   2.169
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         224
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      2.132
_refine_ls_R_factor_all          0.1660
_refine_ls_R_factor_gt           0.1583
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4049
_refine_ls_wR_factor_ref         0.4062
_reflns_number_gt                210
_reflns_number_total             224
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bp5051.cif
_cod_data_source_block           gsnrt
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2105684
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Ag Ag 0.160(5) 0.0164(10) -0.175(4) 0.062(9) Uiso d . 1 1
O O1 0.174(5) 0.0475(10) 0.390(4) 0.056(9) Uiso d D 1 1
O O2 0.424(5) 0.0626(11) 0.124(5) 0.073(10) Uiso d D 1 1
N N1 0.687(3) 0.1603(6) 0.406(2) 0.062(8) Uiso d D 1 1
C C1 0.358(5) 0.0736(10) 0.323(4) 0.078(10) Uiso d D 1 1
C C2 0.523(4) 0.1146(8) 0.524(3) 0.055(8) Uiso d D 1 1
O O3 0.164(7) 0.2098(12) 0.171(5) 0.085(11) Uiso d D 1 1
O O4 0.080(7) 0.2132(13) -0.229(5) 0.100(11) Uiso d D 1 1
O O5 -0.097(6) 0.1358(12) -0.034(5) 0.083(10) Uiso d D 1 1
N N2 0.051(5) 0.1851(8) -0.033(4) 0.085(9) Uiso d D 1 1
H H1N 0.615(15) 0.199(2) 0.295(10) 0.14(2) Uiso d D 1 1
H H2N 0.819(9) 0.1812(18) 0.538(8) 0.084(15) Uiso d D 1 1
H H3N 0.795(7) 0.139(2) 0.297(6) 0.079(14) Uiso d D 1 1
H H1C 0.401(10) 0.138(3) 0.613(10) 0.14(2) Uiso d D 1 1
H H2C 0.589(15) 0.081(2) 0.657(9) 0.14(2) Uiso d D 1 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 '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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.0000 0.0000 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O2 Ag O1 . 3 161.7(16)
O2 Ag O1 . 1_554 119.9(15)
O1 Ag O1 3 1_554 78.3(12)
O2 Ag Ag . 3 88.3(13)
O1 Ag Ag 3 3 74.0(11)
O1 Ag Ag 1_554 3 146.0(15)
C1 O1 Ag . 3 131.0(19)
C1 O1 Ag . 1_556 124.3(19)
Ag O1 Ag 3 1_556 101.7(12)
C1 O2 Ag . . 119(2)
O1 C1 O2 . . 125(2)
O1 C1 C2 . . 113(2)
O2 C1 C2 . . 121(2)
C1 C2 N1 . . 107.7(14)
O5 N2 O4 . . 121(3)
O5 N2 O3 . . 120(2)
O4 N2 O3 . . 119(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Ag O2 . 2.16(3)
Ag O1 3 2.32(3)
Ag O1 1_554 2.49(3)
Ag Ag 3 2.89(6)
O1 C1 . 1.233(19)
O1 Ag 3 2.32(3)
O1 Ag 1_556 2.49(3)
O2 C1 . 1.24(2)
N1 C2 . 1.491(17)
C1 C2 . 1.512(19)
O3 N2 . 1.269(18)
O4 N2 . 1.25(2)
O5 N2 . 1.246(18)
