Crystal structure of cyclo(2-hydroxy-i-valeryl-isoleucyl-2-hydroxy- i-valeryl-alanyl-threonyl) dihydrate, C~23~H~39~N~3~O~8~ · 2H~2~O
A. Jegorov; V. Havlícek; M. Husák; B. Kratochvíl; I. Císarová; J. Satke; M. Zabka; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 113–115; doi:

data_8101697
_publ_section_title
;
Crystal structure of cyclo(2-hydroxy-i-valeryl-isoleucyl-2-hydroxy-
i-valeryl-alanyl-threonyl) dihydrate, C~23~H~39~N~3~O~8~ &#x00B7; 2H~2~O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              113
_journal_page_last               115
_journal_volume                  220
_journal_year                    2005
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C23 H39 N3 O8 &#x00B7; 2H2O'
_chemical_formula_sum            'C23 H43 N3 O10'
_chemical_formula_weight         521.61
_chemical_name_systematic
; 
cyclo(2-hydroxy-i-valeryl-isoleucyl-2-hydroxy-i-valeryl-alanyl-threonyl) 
dihydrate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             04-10-25
_audit_creation_method           CRYSTALS_ver_12.20
_cell_angle_alpha                90
_cell_angle_beta                 92.4840(12)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.91400(10)
_cell_length_b                   16.5090(3)
_cell_length_c                   10.5220(2)
_cell_measurement_reflns_used    3246
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      1
_cell_volume                     1373.43(4)
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1996)'
_computing_data_collection       'COLLECT (Nonius BV, 1997)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1996)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Watkin et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Watkin et al., 2003)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.01
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6296
_diffrn_reflns_theta_full        27.479
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_min         1.937
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_description       plate
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.14
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.1408
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         2942
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0252
_refine_ls_shift/su_max          0.167934
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 0.373 0.108 0.119 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0327
_refine_ls_wR_factor_gt          0.0279
_refine_ls_wR_factor_ref         0.0279
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                2942
_reflns_number_total             3264
_reflns_threshold_expression     >3.00sigma(I)
_cod_data_source_file            1267-1427.cff
_cod_data_source_block           CRYSTALS_cif
_cod_original_sg_symbol_H-M      P12(1)1
_cod_database_code               8101697