The peptide (<i>Z</i>)-Pro–Leuol
Fountoulaki, Fani; Renate Geßmann; Hans Brückner; Kokkinidis, Michael; Acta Crystallographica Section C 56 (2000) e578–e579; doi:10.1107/S010827010001502X

data_2011639
_publ_section_title
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 The peptide (<i>Z</i>)-Pro--Leuol
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_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e578
_journal_page_last               e579
_journal_paper_doi               10.1107/S010827010001502X
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C19 H28 N2 O4'
_chemical_formula_sum            'C19 H28 N2 O4'
_chemical_formula_weight         348.44
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.371(4)
_cell_length_b                   8.824(8)
_cell_length_c                   34.303(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      21.41
_cell_measurement_theta_min      10.02
_cell_volume                     1928(2)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf Nonius, 1989)'
_computing_data_reduction
'Xtal3.7 DIFDAT ABSORB ADDREF (Hall et al., 2000)'
_computing_publication_material  'Xtal3.7 BONDLA CIFIO'
_computing_structure_refinement  'Xtal3.7 CRILSQ'
_computing_structure_solution    'Xtal3.7 CRISP'
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  CAD-4
_diffrn_measurement_method       \w-4/3\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  .069
_diffrn_reflns_av_sigmaI/netI    .042
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            4821
_diffrn_reflns_reduction_process 'perpendicular monochr Lp'
_diffrn_reflns_theta_max         70.02
_diffrn_reflns_theta_min         2.58
_diffrn_standards_decay_%        11.2
_diffrn_standards_interval_time  3600
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    .682
_exptl_absorpt_correction_T_max  .875
_exptl_absorpt_correction_T_min  .736
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Xtal3.7 ABSORB; Hall et al., 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_meas      ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             752
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .2
_refine_diff_density_max         .388
_refine_diff_density_min         -.489
_refine_ls_abs_structure_details 'assumed from synthesis, see text'
_refine_ls_extinction_coef       4647.9(18)
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   1.995
_refine_ls_goodness_of_fit_ref   1.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    4
_refine_ls_number_parameters     227
_refine_ls_number_reflns         2049
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .117
_refine_ls_R_factor_gt           .067
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .093
_refine_ls_wR_factor_ref         .093
_reflns_number_gt                1398
_reflns_number_total             2111
_reflns_threshold_expression     I>2.5\s(I)
_cod_data_source_file            qa0435.cif
_cod_data_source_block           I
_cod_depositor_comments
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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 
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_cod_database_code               2011639
_cod_database_fobs_code          2011639