^<i>t^</i>BuCO-ψ[CO-N(OH)]-Gly-NH^<i>i^</i>Pr
Aubry, A.; Dupont, V.; Marraud, M.; Acta Crystallographica Section C 51 (1995) 1577–1579; doi:10.1107/S0108270194006025

data_2003839
_publ_section_title
;
 ^<i>t^</i>BuCO-\y[CO-N(OH)]-Gly-NH^<i>i^</i>Pr
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1577
_journal_page_last               1579
_journal_paper_doi               10.1107/S0108270194006025
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'methanol solution'
_chemical_formula_sum            'C10 H20 N2 O3'
_chemical_formula_weight         216.28
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                110.64(2)
_cell_angle_beta                 107.07(2)
_cell_angle_gamma                96.58(2)
_cell_formula_units_Z            4
_cell_length_a                   9.598(1)
_cell_length_b                   11.636(2)
_cell_length_c                   12.759(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    25
_cell_measurement_theta_max      30
_cell_measurement_theta_min      20
_cell_volume                     1236.3(4)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5406
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4323
_diffrn_reflns_theta_max         70
_diffrn_standards_decay_%        6
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.624
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.16
_exptl_crystal_description       'Crystal shape?'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.82
_refine_diff_density_min         -0.70
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   10.3
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     392
_refine_ls_number_reflns         3648
_refine_ls_R_factor_obs          0.074
_refine_ls_shift/esd_max         0.44
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 55/[\s^2^(F)+0.0001F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.087
_reflns_number_observed          3648
_reflns_number_total             4228
_reflns_observed_criterion       I>\s(F~o~)
_cod_data_source_file            pa1103.cif
_cod_data_source_block           pa1103a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '55/[\s^2^(F)+0.0001F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
55/[\s^2^(F)+0.0001F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1236
_cod_database_code               2003839