Temozolomide hydrochloride dihydrate
Babu, N. Jagadeesh; Sanphui, Palash; Nath, Naba K.; Khandavilli, U. B. Rao; Nangia, Ashwini; CrystEngComm 15 (2013) 666–; doi:10.1039/c2ce26528a

data_7209083
_publ_section_title
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 Temozolomide hydrochloride dihydrate
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_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              666
_journal_paper_doi               10.1039/c2ce26528a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C6H7N6O2,C6H6N6O2, 2(Cl),H3O,3(H2O'
_chemical_formula_sum            'C12 H22 Cl2 N12 O8'
_chemical_formula_weight         533.32
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.80(4)
_cell_angle_beta                 90.44(4)
_cell_angle_gamma                98.27(4)
_cell_formula_units_Z            2
_cell_length_a                   6.453(15)
_cell_length_b                   10.37(2)
_cell_length_c                   17.84(4)
_cell_measurement_reflns_used    1367
_cell_measurement_temperature    446(2)
_cell_measurement_theta_max      20.32
_cell_measurement_theta_min      2.45
_cell_volume                     1170(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1006
_diffrn_reflns_av_sigmaI/netI    0.1237
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10750
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    0.342
_exptl_absorpt_correction_T_max  0.9537
_exptl_absorpt_correction_T_min  0.8984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXS SADABS program'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         4115
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.180
_refine_ls_R_factor_all          0.1885
_refine_ls_R_factor_gt           0.1274
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1144P)^2^+3.5904P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2859
_refine_ls_wR_factor_ref         0.3157
_reflns_number_gt                2606
_reflns_number_total             4115
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26528a.txt
_cod_data_source_block           an1399_m_TMZ_HCl_2H2O
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
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_cod_original_cell_volume        1171(5)
_cod_database_code               7209083