[ <small>D</small>-Ala^2^, <small>D</small>-Leu^5^]-Enkephalin Hydrochloride
Deschamps, J. R.; George, C.; Flippen-Anderson, J. L.; Acta Crystallographica Section C 52 (1996) 1583–1585; doi:10.1107/S0108270196000534

data_2004947
_publ_section_title
;
 [ <small>D</small>-Ala^2^, <small>D</small>-Leu^5^]-Enkephalin
 Hydrochloride
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1583
_journal_page_last               1585
_journal_paper_doi               10.1107/S0108270196000534
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C29 H40 N5 O7 + , Cl - , C4 H8 O'
_chemical_formula_sum            'C33 H48 Cl N5 O8'
_chemical_formula_weight         678.22
_chemical_melting_point          471(2)
_chemical_name_common            'DADLE HCl'
_chemical_name_systematic
;
[D-Ala^2^,D-Leu^5^]-enkephalin hydrochloride
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 103.16(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.498(5)
_cell_length_b                   9.263(3)
_cell_length_c                   14.703(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      49.87
_cell_measurement_theta_min      30.57
_cell_volume                     1922.7(11)
_computing_cell_refinement       SHELXTL-Plus
_computing_data_collection       'SHELXTL-Plus (Sheldrick, 1991)'
_computing_data_reduction        SHELXTL-Plus
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXTL-Plus
_computing_structure_refinement  'SHELXL (Sheldrick & Schneider, 1995)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_av_sigmaI/netI    0.0867
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2806
_diffrn_reflns_theta_max         55.05
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        '12\%, linear'
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.304
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_meas      ?
_exptl_crystal_description       rod-shaped
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.197
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.03(6)
_refine_ls_extinction_coef       0.0027(5)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.094
_refine_ls_goodness_of_fit_obs   1.236
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         2611
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.080
_refine_ls_restrained_S_obs      1.209
_refine_ls_R_factor_all          0.1279
_refine_ls_R_factor_obs          0.0811
_refine_ls_shift/esd_max         0.400
_refine_ls_shift/esd_mean        0.025
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1054P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2138
_refine_ls_wR_factor_obs         0.1824
_reflns_number_observed          1657
_reflns_number_total             2611
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            bk1199.cif
_cod_data_source_block           DADLE
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '196-200\%' was changed to '471(2)' -
it was converted from degrees Celsius(C) to Kelvins(K), the average
value was taken and precision was
estimated.

'_geom_torsion_publ_flag' value 'Y' changed to 'y'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (14
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

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 'calc w =
1/[\s^2^(Fo^2^)+(0.1054P)^2^] 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^)+(0.1054P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1922.7(9)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2004947