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_2105683
_publ_section_title
;
 Ferroelectric glycine silver nitrate: a single-crystal neutron
 diffraction study
;
_journal_coeditor_code           BP5051
_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         489.90
_chemical_name_common            'Glycine Silver Nitrate'
_chemical_name_systematic
;
 Glycine Silver Nitrate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 100.12(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.451(2)
_cell_length_b                   19.4930(10)
_cell_length_c                   5.441(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      6.29
_cell_volume                     569.1(3)
_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    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.891
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_device_type  'four circle diffractometer'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'spalation source'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.17610
_diffrn_reflns_av_R_equivalents  0.0132
_diffrn_reflns_av_sigmaI/netI    0.0136
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            1116
_diffrn_reflns_theta_full        47.79
_diffrn_reflns_theta_max         47.79
_diffrn_reflns_theta_min         6.29
_exptl_absorpt_coefficient_mu    13.503
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    2.858
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       transparent
_exptl_crystal_F_000             24
_exptl_crystal_size_max          6
_exptl_crystal_size_mid          2
_exptl_crystal_size_min          1
_refine_diff_density_max         0.157
_refine_diff_density_min         -0.129
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -10(10)
_refine_ls_extinction_coef       6.0(7)
_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   1.198
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         1093
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.197
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1358P)^2^+0.0119P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1566
_refine_ls_wR_factor_ref         0.1567
_reflns_number_gt                1090
_reflns_number_total             1093
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bp5051.cif
_cod_data_source_block           gsnltc
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2105683