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_2311618
_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
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 111.03(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_b                   8.9130(10)
_cell_length_c                   8.786(2)
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_cell_measurement_temperature    120(5)
_cell_measurement_theta_max      29
_cell_measurement_theta_min      12
_cell_volume                     664.0(3)
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_computing_data_reduction        'DREADD (Blessing 1987)'
_computing_structure_refinement  'MOLLY (Hansen & Coppens, 1978)'
_diffrn_measured_fraction_theta_full .99
_diffrn_measured_fraction_theta_max .54
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_method       'profile data from \w/2\q scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
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_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27559
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_diffrn_standards_decay_%        14
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_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.374
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(DeTitta, 1985)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.76
_exptl_crystal_density_meas      ?
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_refine_diff_density_min         -0.212
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         6558
_refine_ls_R_factor_gt           0.018
_refine_ls_shift/su_max          0.113
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.032
_reflns_number_gt                6558
_reflns_number_total             7634
_reflns_threshold_expression     I>2u(I)
_cod_data_source_file            sh5044sup1.cif
_cod_data_source_block           LHP-XL-Nb
_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               2311618