Chemical and Biomedical Motifs of the Reactions of Hydroxymethylphosphines with Amines, Amino Acids, and Model Peptides
Douglas E. Berning; Kattesh V. Katti; Charles L. Barnes; Wynn A. Volkert; Journal of the American Chemical Society 121 (1999) 1658–1664; doi:10.1021/ja9827604

data_4116328
_publ_contact_author
;
Kattesh V. Katti
Missouri University Research Reactor
University of Missouri
Columbia, MO 65211
;
_publ_section_title
;
 Chemical and Biomedical Motifs of the Reactions of
 Hydroxymethylphosphines with Amines, Amino Acids, and Model Peptides
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1658
_journal_page_last               1664
_journal_paper_doi               10.1021/ja9827604
_journal_volume                  121
_journal_year                    1999
_chemical_formula_moiety         'C9 H23 N3 O7 P Cl3 '
_chemical_formula_sum            'C9 H23 Cl3 N3 O7 P'
_chemical_formula_weight         422.63
_chemical_name_common            THP(gly)3
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                84.51(3)
_cell_angle_beta                 77.44(2)
_cell_angle_gamma                86.25(3)
_cell_formula_units_Z            2
_cell_length_a                   6.8627(8)
_cell_length_b                   9.3540(20)
_cell_length_c                   14.486(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      20.00
_cell_volume                     902.5(3)
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES Jan 94 Version'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Nonius CAD-4    '
_diffrn_measurement_method       'Theta/2theta scan b/P/b '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Copper K\a    '
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3545
_diffrn_reflns_theta_max         59.86
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.89
_exptl_absorpt_correction_T_max  0.9926
_exptl_absorpt_correction_T_min  0.5450
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_F_000             443.89
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.45
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.43
_refine_ls_extinction_coef       327(57)
_refine_ls_extinction_method     Larson
_refine_ls_goodness_of_fit_obs   2.85
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         2626
_refine_ls_R_factor_all          0.039
_refine_ls_R_factor_obs          0.039
_refine_ls_shift/esd_max         0.048
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F)+0.0005F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.073
_refine_ls_wR_factor_obs         0.073
_reflns_number_observed          2626
_reflns_number_total             2680
_reflns_observed_criterion       'Inet > 2.0\s(Inet)'
_cod_data_source_file            ja9827604_2.cif
_cod_data_source_block           DB-IV-14
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^(F)+0.0005F^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)+0.0005F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C9 H23 N3 O7 P Cl3 '
_cod_database_code               4116328