Structure of <i>Z</i>-(Aib)~9~OBu^<i>t^</i>
Geßmann, R.; Brückner, H.; Kokkinidis, M.; Acta Crystallographica Section B 54 (1998) 300–307; doi:10.1107/S0108768197013402

data_2105657
_publ_contact_author             ' Michael Kokkinidis'
_publ_section_title
;
 Structure of <i>Z</i>-(Aib)~9~OBu^<i>t^</i>
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              300
_journal_page_last               307
_journal_paper_doi               10.1107/S0108768197013402
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         '2(C48 H79 N9 O12),4(O0.5),0.5(CO)'
_chemical_formula_sum            'C96.5 H158 N18 O26.5'
_chemical_formula_weight         1994.41
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                105.32(4)
_cell_angle_beta                 98.03(6)
_cell_angle_gamma                100.92(5)
_cell_formula_units_Z            2
_cell_length_a                   11.253(6)
_cell_length_b                   19.657(9)
_cell_length_c                   28.546(14)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      15
_cell_volume                     5858(6)
_computing_cell_refinement       'CAD-4 (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 (Enraf-Nonius, 1989)'
_computing_data_reduction        'SDP (B. A. Frenz & Associates, 1985)'
_computing_molecular_graphics
' PLUTO (Motherwell, 1987), MOLSCRIPT (Kraulis,1991)'
_computing_publication_material  'SHELXL-96 (Sheldrick & Schneider, 1997)'
_computing_structure_refinement
; SDP (B. A. Frenz & Associates, 1985), SHELXL-96 (Sheldrick & Schneider,
 1997)
;
_computing_structure_solution
; MULTAN87 (Debaerdemaeker, 1987), SHELX-86 (Sheldrick, 1985), SDP (B. A.
 Frenz & Associates, 1985)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_sigmaI/netI    0.0469
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            14926
_diffrn_reflns_theta_max         59.96
_diffrn_reflns_theta_min         3.29
_diffrn_standards_decay_%        0.27
_diffrn_standards_interval_time  10000
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    0.681
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.698
_exptl_absorpt_correction_type   'empirical via \y scans'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2150
_exptl_crystal_size_max          1.2
_exptl_crystal_size_mid          0.7
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.443
_refine_ls_extinction_coef       no
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.064
_refine_ls_goodness_of_fit_obs   1.175
_refine_ls_hydrogen_treatment    'riding model approach'
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1501
_refine_ls_number_reflns         14172
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_restrained_S_obs      1.175
_refine_ls_R_factor_all          0.1313
_refine_ls_R_factor_obs          0.1007
_refine_ls_shift/esd_max         0.050
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P], where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2906
_refine_ls_wR_factor_obs         0.2606
_reflns_number_observed          9643
_reflns_number_total             14172
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            se0219.cif
_cod_data_source_block           aib9
_cod_depositor_comments
;
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
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P], 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^)+(0.2000P)^2^+0.0000P], 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        5858(5)
_cod_database_code               2105657