<i>O</i>-Phospho-<small>DL</small>-threonine and <i>O</i>-Phospho-<small>L</small>-threonine Compared with their Serine Analogs
Maniukiewicz, W.; Kwiatkowski, W.; Blessing, R. H.; Acta Crystallographica Section C 52 (1996) 1736–1741; doi:10.1107/S0108270195015708

data_2005081
_publ_section_title
;
 <i>O</i>-Phospho-<small>DL</small>-threonine and
 <i>O</i>-Phospho-<small>L</small>-threonine Compared with their Serine
 Analogs
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1736
_journal_page_last               1741
_journal_paper_doi               10.1107/S0108270195015708
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C4 H10 N O6 P'
_chemical_formula_weight         199.10
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source
'Cromer & Waber (1974), and Stewart, Davidson & Simpson (1965) (H)'
_cell_angle_alpha                90
_cell_angle_beta                 102.86(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.249(2)
_cell_length_b                   9.893(2)
_cell_length_c                   11.247(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     786.3(3)
_diffrn_measurement_device       'Siemens P3'
_diffrn_measurement_method       '\w/2\q scan profiles'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2073
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.344
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.32
_refine_ls_extinction_coef       'g = 1.12(27) x 10^-5^'
_refine_ls_extinction_method
"|F~c~|' = |F~c~|(1+g\l^3^|F~c~|^2^/sin2\q)^-1/4^"
_refine_ls_goodness_of_fit_obs   3.08
_refine_ls_number_parameters     110
_refine_ls_number_reflns         917
_refine_ls_R_factor_obs          0.028
_refine_ls_shift/esd_max         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/\s^2^(|F|^2^)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.075
_reflns_number_observed          917
_reflns_number_total             1031
_reflns_observed_criterion       |F|^2^>=3\s(|F|^2^)
_cod_data_source_file            bk1167.cif
_cod_data_source_block           bk1167a
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w=1/\s^2^(|F|^2^)' 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^(|F|^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005081