Contributions to the application of the transferability principle and the multipolar modeling of H atoms: electron-density study of L-histidinium dihydrogen orthophosphate orthophosphoric acid. I.
Mata, Ignasi; Espinosa, Enrique; Molins, Elies; Veintemillas, Sabino; Maniukiewicz, Waldemar; Lecomte, Claude; Cousson, Alain; Paulus, Werner; Acta crystallographica. Section A, Foundations of crystallography 62 (2006) 365–378; doi:10.1107/S0108767306025141

data_2311620
_publ_section_title
;
 Contributions to the application of the transferability principle and the
 multipolar modeling of H atoms: electron-density study of L-histidinium
 dihydrogen orthophosphate orthophosphoric acid. I.
;
_journal_coeditor_code           SH5044
_journal_issue                   'Pt 5'
_journal_name_full
'Acta crystallographica. Section A, Foundations of crystallography'
_journal_page_first              365
_journal_page_last               378
_journal_paper_doi               10.1107/S0108767306025141
_journal_volume                  62
_journal_year                    2006
_chemical_formula_moiety         'C6 H10 N3 O2, H3 O4 P, H2 O4 P'
_chemical_formula_sum            'C6 H15 N3 O10 P2'
_chemical_formula_weight         351.085
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
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_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_measurement_temperature    120(5)
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_diffrn_measured_fraction_theta_full .99
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_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_method       'profile data from \w scans'
_diffrn_radiation_type           neutrons
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_refine_ls_hydrogen_treatment    refall
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_refine_ls_number_reflns         3553
_refine_ls_R_factor_gt           0.035
_refine_ls_shift/su_max          0.020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.076
_reflns_number_gt                3279
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_reflns_threshold_expression     I>3u(I)
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_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/IUCr/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2311620