3,5-Diamino-6-(2-fluorophenyl)-1,2,4-triazine–dimethylformamide (1/1)
Janes, Robert W.; Acta Crystallographica Section C 56 (2000) 362–364; doi:10.1107/S0108270199015607

data_2010695
_publ_section_title
;
 3,5-Diamino-6-(2-fluorophenyl)-1,2,4-triazine--dimethylformamide (1/1)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              362
_journal_page_last               364
_journal_paper_doi               10.1107/S0108270199015607
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C9 H8 F N5,C3 H7 N O'
_chemical_formula_sum            'C12 H15 F N6 O'
_chemical_formula_weight         278.30
_chemical_name_systematic
;
3,5-Diamino-6-(2-fluorophenyl)-1,2,4-triazine dimethylformamide
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.0016(10)
_cell_length_b                   10.6540(10)
_cell_length_c                   15.9038(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      7.5
_cell_volume                     2880.7(4)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CADRAL and CADSHEL (unpublished programs)'
_computing_molecular_graphics
;
SNOOPI (Davies, 1983)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELX76 (Sheldrick, 1976)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full .969
_diffrn_measured_fraction_theta_max .969
_diffrn_measurement_device_type  'Enraf-Nonius CAD4 diffractometer'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  .0585
_diffrn_reflns_av_sigmaI/netI    .0537
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5092
_diffrn_reflns_theta_full        70.06
_diffrn_reflns_theta_max         70.06
_diffrn_reflns_theta_min         4.90
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .813
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .3
_refine_diff_density_max         .440
_refine_diff_density_min         -.191
_refine_ls_extinction_coef       .0070(9)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         2750
_refine_ls_number_restraints     123
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          .0824
_refine_ls_R_factor_gt           .0525
_refine_ls_shift/su_max          .026
_refine_ls_shift/su_mean         .004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1020P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1665
_reflns_number_gt                1815
_reflns_number_total             2750
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bm1376.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1020P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.1020P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C12 H15 F1 N6 O1'
_cod_database_code               2010695
_cod_database_fobs_code          2010695