A Lamotrigine Analogue: 3,5-Diamino-6-(2-fluorophenyl)-1,2,4-triazine Methanol Solvate
Janes, R. W.; Palmer, R. A.; Acta Crystallographica Section C 51 (1995) 440–442; doi:10.1107/S0108270194005378

data_2003274
_publ_section_title
;
 A Lamotrigine Analogue: 3,5-Diamino-6-(2-fluorophenyl)-1,2,4-triazine
 Methanol Solvate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              440
_journal_page_last               442
_journal_paper_doi               10.1107/S0108270194005378
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'Crystallized from methanol'
_chemical_formula_moiety         'C9 H8 F1 N5,C1 H4 O1'
_chemical_formula_sum            'C10 H12 F N5 O'
_chemical_formula_weight         237.2
_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           SHELX
_cell_angle_alpha                90
_cell_angle_beta                 110.91(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.412(8)
_cell_length_b                   8.169(2)
_cell_length_c                   19.487(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      26
_cell_measurement_theta_min      17
_cell_volume                     2291.8(15)
_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  0.0185
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8770
_diffrn_reflns_theta_max         68
_diffrn_standards_decay_%        <10
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.804
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.37
_exptl_crystal_description       Prismatic
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     none
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_number_parameters     362
_refine_ls_number_reflns         3095
_refine_ls_R_factor_obs          0.0579
_refine_ls_shift/esd_max         0.774
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1.0/[\s^2^(F) + 0.023475(F)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0733
_reflns_number_observed          3095
_reflns_number_total             4164
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            li1096.cif
_cod_data_source_block           li1096a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1.0/[\s^2^(F) +
0.023475(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) + 0.023475(F)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2291.8(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C10 H12 F1 N5 O1'
_cod_database_code               2003274