3,5-Diamino-6-(2-methylphenyl)-1,2,4-triazine Monohydrate: an Analogue of Lamotrigine
Janes, R. W.; Palmer, R. A.; Acta Crystallographica Section C 51 (1995) 685–688; doi:10.1107/S0108270194009352

data_2003362
_publ_section_title
;
 3,5-Diamino-6-(2-methylphenyl)-1,2,4-triazine Monohydrate: an Analogue
 of Lamotrigine
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              685
_journal_page_last               688
_journal_paper_doi               10.1107/S0108270194009352
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'Crystallized from acetonitrile'
_chemical_formula_moiety         '2(C10 H11 N5),H2 O1'
_chemical_formula_sum            'C10 H12 N5 O0.5'
_chemical_formula_weight         210.2
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           'SHELX76 (Sheldrick, 1976)'
_cell_angle_alpha                90
_cell_angle_beta                 95.12(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.672(2)
_cell_length_b                   11.690(2)
_cell_length_c                   19.184(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      32
_cell_measurement_theta_min      9
_cell_volume                     2160.4(7)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0081
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8893
_diffrn_reflns_theta_max         60
_diffrn_standards_decay_%        <10
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.73
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.29
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.37
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     341
_refine_ls_number_reflns         3373
_refine_ls_R_factor_obs          0.0566
_refine_ls_shift/esd_max         0.640
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1.0/[\s^2^(F) + 0.010180(F)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0767
_reflns_number_observed          3373
_reflns_number_total             4107
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            li1108.cif
_cod_data_source_block           li1108a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1.0/[\s^2^(F) +
0.010180(F)^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1.0/[\s^2^(F) + 0.010180(F)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2160.4(6)
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'C20 H24 N10 O1'
_cod_database_code               2003362