#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/59/2105989.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_2105989
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
_atom_sites_solution_primary     direct
_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                   12.047(3)
_cell_length_b                   4.4525(11)
_cell_length_c                   11.023(3)
_cell_measurement_reflns_used    550
_cell_measurement_temperature    10(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      10(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.190
_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       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            12888
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         86.598
_diffrn_reflns_theta_min         0.001
_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         4.021
_refine_diff_density_min         -5.604
_refine_ls_extinction_coef       0.048(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   1.082
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         12888
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0914
_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)+(0.1992P)²+13.7328P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2589
_refine_ls_wR_factor_ref         0.2589
_reflns_number_gt                12888
_reflns_number_total             2773
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            eb5035sup1.cif
_cod_data_source_block           I
_cod_database_code               2105989
_cod_database_fobs_code          2105989
#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 0.09626(13) 0.7500 0.12203(11) 0.0051(2) Uani d 1
N N2 0.12955(13) 0.7500 0.64128(10) 0.00504(18) Uani d 1
C C1 0.30005(17) 0.7500 0.38127(13) 0.0024(2) Uani d 1
O O1 0.3777(2) 0.7500 0.30111(16) 0.0044(3) Uani d 1
O O2 0.1975(2) 0.7500 0.34845(16) 0.0046(3) Uani d 1
O O3 0.3244(2) 0.7500 0.49515(15) 0.0041(3) Uani d 1
O OW1 0.0912(2) 0.2500 0.44683(19) 0.0065(3) Uani d 1
H H1 0.1174(4) 0.5610(7) 0.0716(3) 0.0185(7) Uani d 1
H H2 0.0109(5) 0.7500 0.1424(5) 0.0177(8) Uani d 1
H H3 0.1414(6) 0.7500 0.2030(4) 0.0175(9) Uani d 1
H H4 0.1331(4) 0.5591(7) 0.6954(3) 0.0181(6) Uani d 1
H H5 0.0534(5) 0.7500 0.5965(5) 0.0180(8) Uani d 1
H H6 0.1952(5) 0.7500 0.5796(5) 0.0178(8) Uani d 1
H H7 0.1281(4) 0.4250(7) 0.4122(4) 0.0193(6) 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_575 108.0(5)
H1 N1 H3 . . 109.2(3)
H1 N1 H3 8_575 . 109.2(3)
H1 N1 H2 . . 110.7(3)
H1 N1 H2 8_575 . 110.7(3)
H3 N1 H2 . . 109.0(5)
H4 N2 H4 . 8_575 109.7(4)
H4 N2 H6 . . 110.1(3)
H4 N2 H6 8_575 . 110.1(3)
H4 N2 H5 . . 107.9(3)
H4 N2 H5 8_575 . 107.9(3)
H6 N2 H5 . . 111.0(5)
O2 C1 O1 . . 120.32(17)
O2 C1 O3 . . 119.49(19)
O1 C1 O3 . . 120.2(2)
H7 OW1 H7 . 8_565 106.2(6)
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(3)
N1 H1 8_575 1.040(3)
N1 H3 . 1.045(5)
N1 H2 . 1.053(6)
N2 H4 . 1.040(3)
N2 H4 8_575 1.040(3)
N2 H6 . 1.043(6)
N2 H5 . 1.041(6)
C1 O2 . 1.287(3)
C1 O1 . 1.287(3)
C1 O3 . 1.289(2)
OW1 H7 . 0.975(4)
OW1 H7 8_565 0.975(4)
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(3) 1.766(4) 2.7973(15) 170.6(4)
N1 H2 O1 3_465 1.053(6) 1.721(6) 2.766(3) 171.1(5)
N1 H3 O2 . 1.045(5) 1.740(5) 2.778(2) 171.6(6)
N2 H4 O1 2_565 1.040(3) 1.808(3) 2.8404(14) 171.7(4)
N2 H5 OW1 4_556 1.041(6) 1.807(7) 2.831(3) 167.0(5)
N2 H6 O3 . 1.043(6) 1.814(6) 2.847(3) 170.2(5)
OW1 H7 O2 . 0.975(4) 1.813(4) 2.788(2) 179.6(5)
