Conformations of cyclic octapeptides and the influence of heterocyclic ring constraints upon calcium binding †
Cusack, Rodney M.; Grøndahl, Lisbeth; Abbenante, Giovanni; Fairlie, David P.; Gahan, Lawrence R.; Hanson, Graeme R.; Hambley, Trevor W.; Journal of the Chemical Society, Perkin Transactions 2  (2000) 323–; doi:10.1039/a906090a

data_7203878
_publ_section_title
;
 Conformations of cyclic octapeptides and the influence of heterocyclic
 ring constraints upon calcium binding&#x200A;&#x2020;
;
_journal_issue                   2
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              323
_journal_paper_doi               10.1039/a906090a
_journal_year                    2000
_chemical_formula_sum            'C38 H70 N8 O12'
_chemical_formula_weight         831.02
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_date             1997-02-25
_audit_creation_method           'by teXsan v1.7'
_audit_update_record             ?
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.646(2)
_cell_length_b                   23.396(3)
_cell_length_c                   11.5285(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.2
_cell_measurement_theta_max      12.2
_cell_measurement_theta_min      9.2
_cell_volume                     4759.5(9)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1995)'
_computing_publication_material  'teXsan (MSC, 1995)'
_computing_structure_refinement  'teXsan (MSC, 1995)'
_computing_structure_solution
;
SIR88 (Burla, et. al. 1989)
;
_diffrn_ambient_temperature      294.2
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.02091
_diffrn_orient_matrix_UB_12      0.00528
_diffrn_orient_matrix_UB_13      0.07991
_diffrn_orient_matrix_UB_21      -0.00553
_diffrn_orient_matrix_UB_22      0.04235
_diffrn_orient_matrix_UB_23      -0.00814
_diffrn_orient_matrix_UB_31      -0.05238
_diffrn_orient_matrix_UB_32      -0.00236
_diffrn_orient_matrix_UB_33      0.03275
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.00000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3629
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         60.08
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        1.37
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.716
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.796
_exptl_absorpt_correction_type
;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            colourlessprisms
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prisms
_exptl_crystal_F_000             1800.00
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.16
_refine_ls_extinction_coef       0.00000033(2)
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   1.901
_refine_ls_goodness_of_fit_obs   1.901
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     523
_refine_ls_number_reflns         2058
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_obs          0.0467
_refine_ls_shift/esd_max         0.0467
_refine_ls_shift/esd_mean        0.0995
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00000|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0441
_refine_ls_wR_factor_obs         0.0441
_reflns_number_observed          2058
_reflns_number_total             3629
_reflns_observed_criterion       >2.00\s(I)
_cod_data_source_file            a906090a.txt
_cod_data_source_block           twh270
_cod_depositor_comments
;
 Correcting the data name order in the GEOM_TORSION loop.

 Antanas Vaitkus,
 2018-08-08

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00000|Fo|^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^2^(Fo) + 0.00000|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4759.3(7)
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C38 H70 N8 O12 '
_cod_database_code               7203878