A 1,2-Dihydrodipyrido[1,2-<i>b</i>:3',2'-<i>d</i>]pyrazol-2-one
Kakehi, A.; Kitajima, K.; Ito, S.; Takusagawa, N.; Acta Crystallographica Section C 51 (1995) 942–944; doi:10.1107/S0108270194012977

data_2003413
_publ_section_title
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 A 1,2-Dihydrodipyrido[1,2-<i>b</i>:3',2'-<i>d</i>]pyrazol-2-one
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_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              942
_journal_page_last               944
_journal_paper_doi               10.1107/S0108270194012977
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C13 H10 N4 O'
_chemical_formula_weight         238.25
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                94.84(4)
_cell_angle_beta                 104.31(4)
_cell_angle_gamma                77.68(2)
_cell_formula_units_Z            2
_cell_length_a                   8.382(3)
_cell_length_b                   14.457(4)
_cell_length_c                   4.868(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      19.9
_cell_measurement_theta_min      19.1
_cell_volume                     558.1(4)
_diffrn_measurement_device       'Rigaku AFC5S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            2738
_diffrn_reflns_theta_max         27.45
_diffrn_standards_decay_%        0.8
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type
; Azimuthal scans of several reflections indicated no need for
an absorption correction
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_description       Needle
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.21
_refine_ls_extinction_coef       0.98850E-5
_refine_ls_extinction_method     analytical
_refine_ls_goodness_of_fit_obs   1.63
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     204
_refine_ls_number_reflns         1385
_refine_ls_R_factor_obs          0.046
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=4F~o~^2^/\s^2^(F~o~^2^)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.054
_reflns_number_observed          1385
_reflns_number_total             2559
_reflns_observed_criterion       I>3.00\s(I)
_cod_data_source_file            as1131.cif
_cod_data_source_block           as1131a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=4F~o~^2^/\s^2^(F~o~^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=4F~o~^2^/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C13 H10 N4 O1'
_cod_database_code               2003413