#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/59/2105990.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_2105990
loop_
_publ_author_name
'Fortes, A. Dominic'
'Wood, Ian G.'
'Alfè, Dario'
'Hernández, Eduardo R.'
'Gutmann, Matthias J.'
'Sparkes, Hazel A.'
_publ_section_title
;
 Structure, hydrogen bonding and thermal expansion of ammonium carbonate
 monohydrate
;
_journal_coeditor_code           EB5035
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              948
_journal_page_last               962
_journal_paper_doi               10.1107/S205252061402126X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_moiety         'C O3, H2 O, 2(H4 N)'
_chemical_formula_sum            'C H10 N2 O4'
_chemical_formula_weight         114.11
_chemical_melting_point          273
_chemical_name_common            'ammonium carbonate monohydrate'
_chemical_name_systematic
;
ammonium carbonate monohydrate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.056(3)
_cell_length_b                   4.4519(11)
_cell_length_c                   11.016(3)
_cell_measurement_reflns_used    550
_cell_measurement_temperature    100(2)
_cell_volume                     591.3(3)
_computing_cell_refinement       'SXD2001 (Gutmann, 2005)'
_computing_data_collection       'SXD2001 (Gutmann, 2005)'
_computing_data_reduction        'SXD2001 (Gutmann, 2005)'
_computing_molecular_graphics    'DIAMOND (Putz and Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-2014 (Gruene et al., 2014)'
_computing_structure_solution    'SHELXS-2014 (Gruene et al., 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.857
_diffrn_measured_fraction_theta_max 0.181
_diffrn_measurement_device_type  SXD
_diffrn_measurement_method       'time-of-flight LAUE diffraction'
_diffrn_radiation_source         'ISIS neutron spallation source'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.48-7.0
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            7209
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         85.422
_diffrn_reflns_theta_min         0.002
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             248
_exptl_crystal_size_max          4.00
_exptl_crystal_size_mid          4.00
_exptl_crystal_size_min          4.00
_refine_diff_density_max         2.093
_refine_diff_density_min         -2.515
_refine_ls_extinction_coef       0.043(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         7209
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0939
_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/[σ²(Fo²)+(0.1933P)²+22.6698P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2660
_refine_ls_wR_factor_ref         0.2660
_reflns_number_gt                7209
_reflns_number_total             1618
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            eb5035sup1.cif
_cod_data_source_block           II
_cod_original_cell_volume        591.2(3)
_cod_database_code               2105990
_cod_database_fobs_code          2105990
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2.014
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -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_occupancy
N N1 0.0962(2) 0.7500 0.12204(19) 0.0093(4) Uani d 1
N N2 0.1297(2) 0.7500 0.64189(18) 0.0092(4) Uani d 1
C C1 0.3001(2) 0.7500 0.3816(2) 0.0056(4) Uani d 1
O O1 0.3778(3) 0.7500 0.3015(3) 0.0093(5) Uani d 1
O O2 0.1982(3) 0.7500 0.3485(3) 0.0097(5) Uani d 1
O O3 0.3243(3) 0.7500 0.4955(3) 0.0087(5) Uani d 1
O OW1 0.0910(4) 0.2500 0.4457(4) 0.0128(6) Uani d 1
H H1 0.1177(5) 0.5614(14) 0.0715(5) 0.0219(10) Uani d 1
H H2 0.0109(6) 0.7500 0.1427(7) 0.0209(13) Uani d 1
H H3 0.1414(7) 0.7500 0.2033(7) 0.0208(13) Uani d 1
H H4 0.1333(6) 0.5599(14) 0.6961(5) 0.0232(10) Uani d 1
H H5 0.0536(7) 0.7500 0.5969(8) 0.0232(14) Uani d 1
H H6 0.1951(7) 0.7500 0.5805(7) 0.0225(14) Uani d 1
H H7 0.1284(5) 0.4240(14) 0.4116(6) 0.0239(10) Uani d 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
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
N N 0.0000 0.0000
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
O O 0.0000 0.0000
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
H H 0.0000 0.0000
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
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
H1 N1 H1 . 8_575 107.6(7)
H1 N1 H3 . . 109.1(4)
H1 N1 H3 8_575 . 109.1(4)
H1 N1 H2 . . 111.0(4)
H1 N1 H2 8_575 . 111.0(4)
H3 N1 H2 . . 108.9(7)
H4 N2 H4 . 8_575 109.4(7)
H4 N2 H6 . . 110.1(5)
H4 N2 H6 8_575 . 110.1(5)
H4 N2 H5 . . 108.1(5)
H4 N2 H5 8_575 . 108.1(5)
H6 N2 H5 . . 111.0(7)
O2 C1 O1 . . 120.2(3)
O2 C1 O3 . . 119.6(3)
O1 C1 O3 . . 120.3(3)
H7 OW1 H7 . 8_565 105.7(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
N1 H1 . 1.040(6)
N1 H1 8_575 1.040(6)
N1 H3 . 1.048(8)
N1 H2 . 1.053(8)
N2 H4 . 1.037(6)
N2 H4 8_575 1.037(6)
N2 H6 . 1.039(8)
N2 H5 . 1.043(8)
C1 O2 . 1.282(5)
C1 O1 . 1.286(4)
C1 O3 . 1.288(4)
OW1 H7 . 0.972(6)
OW1 H7 8_565 0.972(6)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1 H1 O3 2_564 1.040(6) 1.764(6) 2.796(2) 170.7(6)
N1 H2 O1 3_465 1.053(8) 1.719(9) 2.765(4) 171.5(7)
N1 H3 O2 . 1.048(8) 1.739(8) 2.781(4) 171.8(8)
N2 H4 O1 2_565 1.037(6) 1.808(6) 2.838(2) 171.8(6)
N2 H5 OW1 4_556 1.043(8) 1.805(10) 2.830(5) 166.7(8)
N2 H6 O3 . 1.039(8) 1.816(8) 2.846(4) 170.4(8)
OW1 H7 O2 . 0.972(6) 1.816(6) 2.788(3) 179.8(7)
