A Cytosine and Tryptophan Hybrid Dipeptide: Cytosinyl-<small>L</small>-tryptophan‒Water (2/6)
Mitsunobu Doi; Mariko Tarui; Mihoko Ogata; Akiko Asano; Toshimasa Ishida; Acta Crystallographica Section C 54 (1998) 1941–1943; doi:10.1107/S0108270198008051

data_2007991
_publ_section_title
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 A Cytosine and Tryptophan Hybrid Dipeptide:
 Cytosinyl-<small>L</small>-tryptophan--Water (2/6)
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_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1941
_journal_page_last               1943
_journal_paper_doi               10.1107/S0108270198008051
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '2C18 H19 N5 O4 , 6H2 O'
_chemical_formula_moiety         '2(C18 H19 N5 O4) , 6(H2 O)'
_chemical_formula_sum            'C36 H50 N10 O14'
_chemical_formula_weight         846.85
_chemical_name_common            C-Trp
_chemical_name_systematic        Cytosynyl-tryptophan
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.15(2)
_cell_angle_beta                 96.175(14)
_cell_angle_gamma                88.701(13)
_cell_formula_units_Z            1
_cell_length_a                   9.2032(8)
_cell_length_b                   14.792(4)
_cell_length_c                   7.483(2)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.53
_cell_measurement_theta_min      19.87
_cell_volume                     993.7(4)
_computing_cell_refinement       'MSC AFC Software'
_computing_data_collection       'MSC AFC Software'
_computing_data_reduction        'MSC AFC Software'
_computing_molecular_graphics    'ORTEP-III (Burnett et al., 1996)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SnB (Miller et al., 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'RIGAKU AFC5R'
_diffrn_measurement_method       2\q-\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'RU2 Rigaku Denki rotating Cu anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0001
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6799
_diffrn_reflns_theta_full        65.09
_diffrn_reflns_theta_max         65.09
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        4.4
_diffrn_standards_interval_count 100
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.931
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.78
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.408
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.1(3)
_refine_ls_extinction_coef       0.0309(15)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    'H-atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         6774
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0792P)^2^+1.7713P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1677
_reflns_number_gt                6397
_reflns_number_total             6774
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            os1006.cif
_cod_data_source_block           ctrp3
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0792P)^2^+1.7713P] 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^)+(0.0792P)^2^+1.7713P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        993.6(4)
_cod_database_code               2007991