3,5-Diamino-6-(2-bromophenyl)-1,2,4-triazine Dimethanol Solvate: an Analogue of Lamotrigine
Janes, R. W.; Palmer, R. A.; Acta Crystallographica Section C 52 (1996) 2627–2629; doi:10.1107/S010827019501300X

data_2005516
_publ_section_title
;
 3,5-Diamino-6-(2-bromophenyl)-1,2,4-triazine Dimethanol Solvate: an
 Analogue of Lamotrigine
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2627
_journal_page_last               2629
_journal_paper_doi               10.1107/S010827019501300X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C9 H8 Br1 N5, 2C1 H4 O1'
_chemical_formula_moiety         'C11 H16 Br1 N5 O2'
_chemical_formula_sum            'C11 H16 Br N5 O2'
_chemical_formula_weight         330.2
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           'SHELX76 (Sheldrick, 1976)'
_cell_angle_alpha                90.
_cell_angle_beta                 109.10(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   10.516(3)
_cell_length_b                   12.855(4)
_cell_length_c                   11.623(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      31
_cell_measurement_theta_min      9.5
_cell_volume                     1484.7(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  0.0483
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4280
_diffrn_reflns_theta_max         70
_diffrn_standards_decay_%        <10
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.594
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.19
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.48
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.72
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   'not available'
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2048
_refine_ls_R_factor_obs          0.0496
_refine_ls_shift/esd_max         0.196
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 13.4954/[\s^2^(F) + 0.000170(F)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0577
_reflns_number_observed          2048
_reflns_number_total             2509
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            hu1107.cif
_cod_data_source_block           hu1107a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 13.4954/[\s^2^(F) +
0.000170(F)^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 13.4954/[\s^2^(F) + 0.000170(F)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1484.6
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C11 H16 Br1 N5 O2'
_cod_database_code               2005516