Structural Studies of Mitomycins. VIII. Mitomycin D Hydrate, C~15~H~18~N~4~O~5~.1.5H~2~O
Hirayama, N.; Arai, H.; Kasai, M.; Acta Crystallographica Section C 52 (1996) 2365–2367; doi:10.1107/S0108270196004350

data_2005383
_publ_section_title
;
 Structural Studies of Mitomycins. VIII. Mitomycin D Hydrate,
 C~15~H~18~N~4~O~5~.1.5H~2~O
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2365
_journal_page_last               2367
_journal_paper_doi               10.1107/S0108270196004350
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C15 H18 N4 O5 , 1.5H2 O'
_chemical_formula_sum            'C15 H23 N4 O6.5'
_chemical_formula_weight         361.35
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.552(4)
_cell_length_b                   9.552(4)
_cell_length_c                   36.413(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35
_cell_measurement_theta_min      30
_cell_volume                     3322(2)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD-4 Software'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement
'TEXSAN (Molecular Structure Corporation, 1992)'
_computing_structure_solution    'SAPI90, DIRDIF'
_diffrn_measurement_device       'Enraf-Nonius CAD-4 Turbo'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1903
_diffrn_reflns_theta_max         67.9
_diffrn_standards_decay_%        -2.85
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.973
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'deep violet'
_exptl_crystal_density_diffrn    1.45
_exptl_crystal_density_method    none
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.33
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_number_parameters     231
_refine_ls_number_reflns         1411
_refine_ls_R_factor_obs          0.055
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s^2^(F)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.067
_reflns_number_observed          1411
_reflns_number_total             1903
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            kh1092.cif
_cod_data_source_block           kh1092a
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-11-30

The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3322.0(10)
_cod_original_sg_symbol_Hall     'P 43n 2nw'
_cod_database_code               2005383