Diphenyl ({-})-(<i>R</i>)-1-[(<i>S</i>)-Isoleucyl]pyrrolidine-2-phosphonate Hydrochloride
Norbert M. Blaton; Oswald M. Peeters; Camiel J. De Ranter; Acta Crystallographica Section C 53 (1997) 1952–1954; doi:10.1107/S0108270197008524

data_2006863
_publ_section_title
;
 Diphenyl
 ({-})-(<i>R</i>)-1-[(<i>S</i>)-Isoleucyl]pyrrolidine-2-phosphonate
 Hydrochloride
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1952
_journal_page_last               1954
_journal_paper_doi               10.1107/S0108270197008524
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         '(C22 H30 N2 O4 P1) +, Cl -'
_chemical_formula_sum            'C22 H30 Cl N2 O4 P'
_chemical_formula_weight         452.90
_chemical_name_systematic
;
(-) Diphenyl (R)-1-[(S)-isoleucyl]pyrrolidine-2-phosphonate hydrochloride
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.0144(6)
_cell_length_b                   13.8744(8)
_cell_length_c                   27.517(2)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    293
_cell_measurement_theta_max      28
_cell_measurement_theta_min      13
_cell_volume                     2296.2(3)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'DIAMOND (Bergerhoff, 1996)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measurement_device_type  'Siemens P4 four-circle diffractometer   '
_diffrn_measurement_method       '\w/2\q scan                             '
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  .0219
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            3735
_diffrn_reflns_theta_max         57.19
_diffrn_standards_decay_%        2.0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.380
_exptl_absorpt_correction_T_max  .931
_exptl_absorpt_correction_T_min  .639
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   'XEMP (Siemens, 1989)'
_exptl_crystal_colour            'colourless                              '
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'needle                                  '
_exptl_crystal_F_000             960
_exptl_crystal_size_max          .80
_exptl_crystal_size_mid          .05
_exptl_crystal_size_min          .03
_refine_diff_density_max         .17
_refine_diff_density_min         -.17
_refine_ls_abs_structure_Flack   .00(2)
_refine_ls_extinction_coef       .0058(3)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.069
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         3119
_refine_ls_R_factor_all          .0353
_refine_ls_R_factor_gt           .0325
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w = 1/[\s^2^(Fo^2^)+(0.0442P)^2^ + 0.4975P]  where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .0840
_refine_ls_wR_factor_ref         .0840
_reflns_number_gt                1732
_reflns_number_total             1841
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            na1308.cif
_cod_data_source_block           Y
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_formula_sum        'C22 H30 Cl1 N2 O4 P1 '
_cod_database_code               2006863