#------------------------------------------------------------------------------
#$Date: 2017-11-30 21:25:31 +0200 (Thu, 30 Nov 2017) $
#$Revision: 203832 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/53/2005383.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2005383
loop_
_publ_author_name
'Hirayama, N.'
'Arai, H.'
'Kasai, M.'
_publ_section_title
;
 Structural Studies of Mitomycins. VIII. Mitomycin D Hydrate,
 C₁₅H₁₈N₄O₅.1.5H₂O
;
_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       'ω/2θ 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/σ²(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
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,1/2+z
1/2-y,1/2+x,1/4+z
1/2+y,1/2-x,3/4+z
1/2-x,1/2+y,1/4-z
1/2+x,1/2-y,3/4-z
y,x,-z
-y,-x,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
_atom_site_attached_hydrogens
O(5) -.4781(4) -.0742(5) -.8081(1) 4.2(1) 0
O(8) -1.0097(5) .0987(5) -.7898(1) 3.3(1) 0
O(9a) -.8478(5) -.2965(5) -.8841(1) 3.4(1) 0
O(10) -1.1184(5) -.1489(5) -.8934(1) 3.5(1) 0
O(11) -1.2548(6) -.3335(6) -.8780(1) 5.2(1) 0
N(1a) -.7187(6) .0300(6) -.9236(1) 2.7(1) 0
N(4) -.6867(6) -.1285(6) -.8619(1) 2.6(1) 0
N(7) -.8231(6) .1737(6) -.7404(1) 3.4(1) 0
N(11) -1.2461(7) -.2464(7) -.9362(2) 4.8(2) 0
C(1a) -.7380(8) .0945(8) -.9599(2) 3.8(2) 0
C(1) -.7855(7) -.1090(7) -.9207(2) 2.9(2) 0
C(2) -.6280(8) -.0969(7) -.9234(2) 3.1(2) 0
C(3) -.5633(8) -.1257(7) -.8865(2) 3.3(2) 0
C(4a) -.7111(7) -.0625(6) -.8301(2) 2.4(1) 0
C(5) -.5968(7) -.0253(7) -.8035(2) 2.8(2) 0
C(6a) -.5262(7) .1105(7) -.7468(2) 3.9(2) 0
C(6) -.6373(7) .0598(7) -.7732(2) 2.7(2) 0
C(7) -.7752(7) .0976(7) -.7684(2) 2.5(2) 0
C(8a) -.8499(7) -.0313(6) -.8249(2) 2.3(1) 0
C(8) -.8914(7) .0512(7) -.7950(2) 2.5(2) 0
C(9a) -.8195(7) -.1529(7) -.8817(2) 2.8(2) 0
C(9) -.9289(7) -.0631(7) -.8601(2) 2.4(1) 0
C(10) -1.0670(7) -.1381(7) -.8560(2) 3.1(2) 0
C(11) -1.2112(7) -.2521(8) -.9008(2) 3.4(2) 0
O(W1) -.8424(6) -.1242(6) -.0580(1) 5.2(1) 2
O(W2) .0533(7) .053 .50 11.9(3) 2
H(1) -.836 -.134 -.943 3.0 0
H(2) -.831 .134 -.959 3.0 0
H(3) -.699 .034 -.978 3.0 0
H(4) -.675 .173 -.962 3.0 0
H(5) -.596 -.132 -.946 3.0 0
H(6) -.481 -.052 -.876 5.6 0
H(7) -.520 -.205 -.885 5.6 0
H(8) -.485 .216 -.751 5.6 0
H(9) -.458 .040 -.749 3.0 0
H(10) -.555 .096 -.722 3.0 0
H(11) -.751 .228 -.727 3.0 0
H(12) -.919 .210 -.743 5.6 0
H(13) -.865 -.324 -.859 3.0 0
H(14) -.945 .026 -.875 5.6 0
H(15) -1.065 -.236 -.848 3.0 0
H(16) -1.142 -.093 -.842 3.0 0
H(17) -1.191 -.165 -.953 5.6 0
H(18) -1.336 -.289 -.942 3.0 0
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(10) O(10) C(11) 117.4(6) yes
C(1a) N(1a) C(1) 112.8(5) yes
C(1a) N(1a) C(2) 114.8(5) yes
C(1) N(1a) C(2) 61.3(4) yes
C(3) N(4) C(4a) 130.8(6) yes
C(3) N(4) C(9a) 113.0(5) yes
C(4a) N(4) C(9a) 110.3(5) yes
N(1a) C(1) C(2) 59.8(4) yes
N(1a) C(1) C(9a) 114.2(5) yes
C(2) C(1) C(9a) 107.2(6) yes
N(1a) C(2) C(1) 58.9(4) yes
N(1a) C(2) C(3) 113.2(5) yes
C(1) C(2) C(3) 109.7(6) yes
N(4) C(3) C(2) 102.5(6) yes
N(4) C(4a) C(5) 122.9(6) yes
N(4) C(4a) C(8a) 113.0(6) yes
C(5) C(4a) C(8a) 124.2(6) yes
O(5) C(5) C(4a) 119.3(6) yes
O(5) C(5) C(6) 124.7(7) yes
C(4a) C(5) C(6) 115.9(6) yes
C(5) C(6) C(6a) 119.0(6) yes
C(5) C(6) C(7) 120.6(6) yes
C(6a) C(6) C(7) 120.4(6) yes
N(7) C(7) C(6) 124.7(6) yes
N(7) C(7) C(8) 113.0(6) yes
C(6) C(7) C(8) 122.3(6) yes
C(4a) C(8a) C(8) 120.3(6) yes
C(4a) C(8a) C(9) 108.6(6) yes
C(8) C(8a) C(9) 128.9(6) yes
O(8) C(8) C(7) 117.3(6) yes
O(8) C(8) C(8a) 126.0(6) yes
C(7) C(8) C(8a) 116.5(6) yes
O(9a) C(9a) N(4) 110.5(5) yes
O(9a) C(9a) C(1) 104.8(5) yes
O(9a) C(9a) C(9) 116.1(6) yes
N(4) C(9a) C(1) 103.3(5) yes
N(4) C(9a) C(9) 104.0(5) yes
C(1) C(9a) C(9) 117.5(6) yes
C(8a) C(9) C(9a) 101.7(5) yes
C(8a) C(9) C(10) 116.4(5) yes
C(9a) C(9) C(10) 112.0(5) yes
O(10) C(10) C(9) 103.6(5) yes
O(10) C(11) O(11) 123.9(7) yes
O(10) C(11) N(11) 109.1(7) yes
O(11) C(11) N(11) 127.1(7) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O(5) C(5) 1.238(8) yes
O(8) C(8) 1.232(7) yes
O(9a) C(9a) 1.400(8) yes
O(10) C(10) 1.451(7) yes
O(10) C(11) 1.353(8) yes
O(11) C(11) 1.211(8) yes
N(1a) C(1a) 1.468(8) yes
N(1a) C(1) 1.477(8) yes
N(1a) C(2) 1.491(8) yes
N(4) C(3) 1.481(8) yes
N(4) C(4a) 1.338(7) yes
N(4) C(9a) 1.478(7) yes
N(7) C(7) 1.332(7) yes
N(11) C(11) 1.335(9) yes
C(1) C(2) 1.512(9) yes
C(1) C(9a) 1.516(8) yes
C(2) C(3) 1.505(9) yes
C(4a) C(5) 1.501(9) yes
C(4a) C(8a) 1.373(9) yes
C(5) C(6) 1.424(8) yes
C(6a) C(6) 1.512(9) yes
C(6) C(7) 1.377(9) yes
C(7) C(8) 1.539(8) yes
C(8a) C(8) 1.400(8) yes
C(8a) C(9) 1.520(8) yes
C(9a) C(9) 1.563(9) yes
C(9) C(10) 1.508(9) yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
O(10) C(10) C(9) C(8a) 178.1(5) yes
C(9) C(10) O(10) C(11) 156.4(6) yes
O(11) C(11) O(10) C(10) 1.0(10) yes
