Bicyclic [<i>b</i>]-Heteroannulated Pyridazine Derivatives. 3. Partially Hydrogenated Triazolo[4,3-<i>b</i>]pyridazines
Karolak-Wojciechowska, J.; Trzezwinska, H. B.; Lange, J.; Wieczorek, M.; Acta Crystallographica Section C 51 (1995) 1829–1832; doi:10.1107/S0108270195002848

data_2003912
_publ_section_title
;
 Bicyclic [<i>b</i>]-Heteroannulated Pyridazine Derivatives. 3.
 Partially Hydrogenated Triazolo[4,3-<i>b</i>]pyridazines
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1829
_journal_page_last               1832
_journal_paper_doi               10.1107/S0108270195002848
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C19 H15 F3 N4 O1'
_chemical_formula_sum            'C19 H15 F3 N4 O'
_chemical_formula_weight         372.35
_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           'SHELXTL/PC (Sheldrick, 1990)'
_cell_angle_alpha                90
_cell_angle_beta                 104.43(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.397(4)
_cell_length_b                   9.696(3)
_cell_length_c                   12.140(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      42
_cell_measurement_theta_min      42
_cell_volume                     1755.2(8)
_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  0.021
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3866
_diffrn_reflns_theta_max         75
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.91
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_description       needles
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.296
_refine_ls_extinction_coef       'g = 0.002'
_refine_ls_extinction_method     empirical
_refine_ls_goodness_of_fit_obs   5.4
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     245
_refine_ls_number_reflns         1786
_refine_ls_R_factor_obs          0.073
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.071
_reflns_number_observed          1786
_reflns_number_total             3490
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            ka1108.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' 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^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C19 H15 F3 N4 O1'
_cod_database_code               2003912