<small>L</small>-Histidinol Phosphate Tetrahydrate: Redetermination at 110 and 240K
Lis, Tadeusz; Mazurek, Jarosław; Okabe, Nobuo; Acta Crystallographica Section C 54 (1998) 559–561; doi:10.1107/S0108270197016776

data_2007186
_publ_section_title
;
 <small>L</small>-Histidinol Phosphate Tetrahydrate: Redetermination at
 110 and 240K
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              559
_journal_page_last               561
_journal_paper_doi               10.1107/S0108270197016776
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C6 H12 N3 O4 P, 4(H2 O)'
_chemical_formula_sum            'C6 H20 N3 O8 P'
_chemical_formula_weight         293.22
_chemical_name_systematic
;
L-histidinol phosphate tetrahydrate
;
_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'
_cell_angle_alpha                90.
_cell_angle_beta                 104.46(7)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   9.337(8)
_cell_length_b                   7.597(4)
_cell_length_c                   9.321(6)
_cell_measurement_reflns_used    44
_cell_measurement_temperature    110.0(10)
_cell_measurement_theta_max      17
_cell_measurement_theta_min      8
_cell_volume                     640.2(8)
_diffrn_ambient_temperature      110.0(10)
_diffrn_measurement_device       'Kuma KM4 automatic'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3873
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.253
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.28
_refine_ls_abs_structure_details 'Flack (1983) parameter = -0.06(8)'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.104
_refine_ls_goodness_of_fit_obs   1.131
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         2007
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_restrained_S_obs      1.131
_refine_ls_R_factor_all          0.038
_refine_ls_R_factor_obs          .027
_refine_ls_shift/esd_max         0.081
_refine_ls_shift/esd_mean        0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.045P)^2^+0.012P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.069
_refine_ls_wR_factor_obs         .065
_reflns_number_observed          1773
_reflns_number_total             2007
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1353.cif
_cod_data_source_block           110K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.045P)^2^+0.012P] where P = (Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.045P)^2^+0.012P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2007186