<small>L</small>-Histidinol Phosphate Tetrahydrate
Suga, T.; Okabe, N.; Acta Crystallographica Section C 53 (1997) 134–136; doi:10.1107/S0108270196012516

data_2005902
_publ_section_title
;
 <small>L</small>-Histidinol Phosphate Tetrahydrate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              134
_journal_page_last               136
_journal_paper_doi               10.1107/S0108270196012516
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C6 H12 N3 O4 P1, 4H2 O'
_chemical_formula_sum            'C6 H20 N3 O8 P'
_chemical_formula_weight         293.22
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 104.177(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.405(1)
_cell_length_b                   7.669(2)
_cell_length_c                   9.436(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      22.45
_cell_measurement_theta_min      19.35
_cell_volume                     659.9(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1985)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  TEXSAN
_computing_structure_solution
'SHELXS86 (Sheldrick, 1985), DIRDIF (Beurskens, 1984)'
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1719
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time  66
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.236
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.43
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.870
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     162
_refine_ls_number_reflns         1465
_refine_ls_R_factor_obs          0.036
_refine_ls_shift/esd_max         0.015
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.049
_reflns_number_observed          1465
_reflns_number_total             1627
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ta1109.cif
_cod_data_source_block           okabe
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-11-23

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4F~o~^2^/\s^2^(F~o~^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F~o~^2^/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        659.9(4)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C6 H20 O8 N3 P1'
_cod_database_code               2005902