#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/01/2010113.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_2010113
loop_
_publ_author_name
'Lowe, P.R.'
'Schwalbe, C.H.'
_publ_section_title
;
 DCMCIT, an analogue of the antitumour drugs mitozolomide and
 temozolomide
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1629
_journal_page_last               1631
_journal_paper_doi               10.1107/S0108270194002507
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C9 H11 Cl1 N6 O2'
_chemical_formula_sum            'C9 H11 Cl N6 O2'
_chemical_formula_weight         270.68
_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_type_scat_source           'SHELX76 (Sheldrick, 1976)'
_cell_angle_alpha                90.
_cell_angle_beta                 112.710(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   9.078(2)
_cell_length_b                   7.518(5)
_cell_length_c                   9.780(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    290
_cell_measurement_theta_max      15.44
_cell_measurement_theta_min      9.88
_cell_volume                     615.7(5)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.011
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2231
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0.7
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.321
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_description       lath
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.38
_refine_ls_extinction_coef
'\c = 0.0389, F~corr~ = F(1-0.0001\cF^2^/sin\q)'
_refine_ls_extinction_method     SHELX76
_refine_ls_goodness_of_fit_obs   0.80
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     206
_refine_ls_number_reflns         2027
_refine_ls_R_factor_obs          0.0345
_refine_ls_shift/esd_max         0.017
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 2.3316/[σ²(F) + 0.00029F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0405
_reflns_number_observed          2070
_reflns_number_total             2160
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            li1090.cif
_cod_data_source_block           li1090_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 2.3316/[\s^2^(F) +
0.00029F^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 2.3316/[\s^2^(F) + 0.00029F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C9 H11 Cl1 N6 O2'
_cod_database_code               2010113
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cl1 .98670(10) -.0820 1.10810(10) .1030(8)
N1 .7654(2) .0171(3) .6299(2) .0443(9)
N2 .7571(2) -.0809(3) .7304(2) .0490(10)
N3 .6766(2) -.0213(3) .8172(2) .0450(10)
C4 .6003(3) .1387(4) .8061(2) .0420(10)
N5 .6197(2) .2446(3) .6959(2) .0390(10)
C6 .5631(3) .4113(4) .6463(3) .0480(10)
N7 .5998(2) .4561(3) .5338(2) .0490(10)
C8 .6825(2) .3153(4) .5086(2) .0390(10)
C8A .6960(2) .1839(3) .6083(2) .0380(10)
C31 .6781(4) -.1478(5) .9322(3) .057(2)
C32 .7827(4) -.0881(5) 1.0841(3) .069(2)
O4 .5275(2) .1851(3) .8784(2) .0640(10)
C81 .7280(2) .3051(4) .3780(2) .0410(10)
O82 .6869(2) .1739(3) .2976(2) .0600(10)
N82 .8065(2) .4404(3) .3491(2) .0500(10)
C83A .8388(4) .4311(5) .2141(3) .062(2)
C83B .8744(5) .5903(5) .4488(5) .078(2)
H31A .569(5) -.148(7) .940(4) ?
H31B .706(4) -.251(5) .896(4) ?
H32A .756(4) -.167(5) 1.152(4) ?
H32B .765(7) .041(8) 1.117(6) ?
H6 .503(3) .475(4) .682(3) ?
H83A .915(4) .344(5) .214(3) ?
H83B .865(5) .525(6) .178(5) ?
H831 .972(9) .678(11) .435(7) ?
H832 .873(5) .585(7) .524(5) ?
H833 .804(9) .682(11) .374(9) ?
H83C .745(5) .390(5) .145(4) ?
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
C83A N82 C81 117.7(2) yes
C83B N82 C81 124.7(2) yes
C83B N82 C83A 117.4(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 N2 . . 1.254(3) yes
N2 N3 . . 1.391(3) yes
N3 C4 . . 1.371(3) yes
C4 N5 . . 1.405(3) yes
C4 O4 . . 1.191(3) yes
N5 C6 . . 1.370(3) yes
N5 C8A . . 1.372(3) yes
C6 N7 . . 1.311(3) yes
N7 C8 . . 1.374(3) yes
C8 C8A . . 1.360(3) yes
C8A N1 . . 1.382(3) yes
C8 C81 . . 1.487(3) yes
C81 O82 . . 1.226(3) yes
C81 N82 . . 1.334(3) yes
N82 C83A . . 1.460(3) yes
N82 C83B . . 1.462(4) yes
N3 C31 . . 1.469(3) yes
C31 C32 . . 1.490(4) yes
C32 Cl1 . . 1.775(4) 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
N3 C31 C32 Cl1 -65.5(3) yes
C8A C8 C81 O82 46.1(4) yes
