DCMCIT, an analogue of the antitumour drugs mitozolomide and temozolomide
Lowe, P.R.; Schwalbe, C.H.; Acta Crystallographica Section C 50 (1994) 1629–1631; doi:10.1107/S0108270194002507

data_2010113
_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       \w-2\q
_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/[\s^2^(F) + 0.00029F^2^]'
_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