Structure of the tripeptide amide H-<small>L</small>-Pro-<small>L</small>-Leu-<small>L</small>-Pro-NH~2~, a dopamine receptor modulating agent
Di Blasio, B.; Nastri, F.; Saviano, M.; Benedetti, E.; Crisma, M.; Toniolo, C.; Johnson, R.L.; Acta Crystallographica Section C 50 (1994) 250–252; doi:10.1107/S0108270193006808

data_2009503
_publ_section_title
;
 Structure of the tripeptide amide
 H-<small>L</small>-Pro-<small>L</small>-Leu-<small>L</small>-Pro-NH~2~,
 a dopamine receptor modulating agent
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              250
_journal_page_last               252
_journal_paper_doi               10.1107/S0108270193006808
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C16 H28 N4 O3'
_chemical_formula_weight         324.43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           'Cromer & Waber (1974)'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   6.502(8)
_cell_length_b                   9.682(5)
_cell_length_c                   28.629(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      27
_cell_measurement_theta_min      15
_cell_volume                     1802(2)
_diffrn_measurement_device       CAD-4
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.05
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1989
_diffrn_reflns_theta_max         70
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.6
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_description       needles
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_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.20
_refine_ls_goodness_of_fit_obs   0.672
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     209
_refine_ls_number_reflns         1760
_refine_ls_R_factor_obs          0.042
_refine_ls_shift/esd_max         0.009
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s(F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.043
_reflns_number_observed          1749
_reflns_number_total             2015
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            vj1000.cif
_cod_data_source_block           vj1000a
_cod_depositor_comments
;

  Adding the _atom_site_type_symbol data item to prevent confusion
  between carbon and calcium atoms.

  Andrius Merkys
  2013-10-15

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s(F~o~^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(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1802.2
_cod_database_code               2009503