Ferroelectric glycine silver nitrate: a single-crystal neutron diffraction study
Choudhury, R. R.; Chitra, R.; Aliouane, N.; Schefer, J.; Acta Crystallographica Section B 69 (2013) 595–602; doi:10.1107/S2052519213024573

data_2105684
_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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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