Structure, hydrogen bonding and thermal expansion of ammonium carbonate monohydrate
Fortes, A. Dominic; Wood, Ian G.; Alfè, Dario; Hernández, Eduardo R.; Gutmann, Matthias J.; Sparkes, Hazel A.; Acta Crystallographica Section B 70 (2014) 948–962; doi:10.1107/S205252061402126X

data_2105989
_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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.1992P)^2^+13.7328P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(I)'
_cod_data_source_file            eb5035sup1.cif
_cod_data_source_block           I
_cod_database_code               2105989
_cod_database_fobs_code          2105989
_shelx_hkl_checksum              67131
_shelx_res_checksum              54245
_shelxl_version_number           2.014