[Aib^5,6^-<small>D</small>-Ala^8^]-Cyclolinopeptide A, Grown from a Benzene/Acetonitrile Mixture
Saviano, M.; Rossi, F.; Filizola, M.; Di Blasio, B.; Pedone, C.; Acta Crystallographica Section C 51 (1995) 663–666; doi:10.1107/S0108270194006864

data_2003380
_publ_section_title
;
 [Aib^5,6^-<small>D</small>-Ala^8^]-Cyclolinopeptide A, Grown from a
 Benzene/Acetonitrile Mixture
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              663
_journal_page_last               666
_journal_paper_doi               10.1107/S0108270194006864
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source
' Slow evaporation from benzene and acetonitrile solution'
_chemical_formula_moiety         'C50 H71 N9 O9,C2 H3 N1,2(H2 O1)'
_chemical_formula_sum            'C52 H78 N10 O11'
_chemical_formula_weight         1019.2
_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'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.835(5)
_cell_length_b                   19.784(2)
_cell_length_c                   9.913(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      24
_cell_measurement_theta_min      20
_cell_volume                     5851.2(13)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5786
_diffrn_reflns_theta_max         70
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.573
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_description       Needle
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.18
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     658
_refine_ls_number_reflns         4162
_refine_ls_R_factor_obs          0.068
_refine_ls_shift/esd_max         0.19
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F~o~)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.071
_reflns_number_observed          4162
_reflns_number_total             5754
_reflns_observed_criterion       I>=3.0\s(I)
_cod_data_source_file            na1092.cif
_cod_data_source_block           na1092a
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5851.0(10)
_cod_database_code               2003380