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_4116329
_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         'C38 H44 N4 P2 '
_chemical_formula_sum            'C38 H44 N4 P2'
_chemical_formula_weight         618.73
_chemical_name_common            HMPB-N-methylaniline
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_symmetry_cell_setting           monoclinic
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_cell_angle_alpha                90.0
_cell_angle_beta                 105.51(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   21.199(4)
_cell_length_b                   8.1123(7)
_cell_length_c                   20.854(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      20.00
_cell_volume                     3455.7(10)
_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
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_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_theta_min         0.00
_exptl_absorpt_coefficient_mu    1.37
_exptl_absorpt_correction_T_max  0.9985
_exptl_absorpt_correction_T_min  0.8643
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_F_000             1325.36
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_exptl_crystal_size_mid          0.35
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_refine_ls_R_factor_obs          0.047
_refine_ls_shift/esd_max         0.009
_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          4535
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_reflns_observed_criterion       'Inet > 2.0\s(Inet)'
_cod_data_source_file            ja9827604_3.cif
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_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_cell_volume        3455.7(9)
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_original_formula_sum        'C38 H44 N4 P2 '
_cod_database_code               4116329