Structures of pyrazolo[1,5-<i>a</i>]pyridine derivatives
Kakehi, A.; Kitajima, K.; Ito, S.; Takusagawa, N.; Acta Crystallographica Section C 50 (1994) 1998–2000; doi:10.1107/S0108270194004749

data_2010245
_publ_section_title
;
 Structures of pyrazolo[1,5-<i>a</i>]pyridine derivatives
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1998
_journal_page_last               2000
_journal_paper_doi               10.1107/S0108270194004749
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C14 H9 N3'
_chemical_formula_weight         219.25
_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           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 91.19(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.5060(10)
_cell_length_b                   9.754(2)
_cell_length_c                   20.339(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      19.78
_cell_measurement_theta_min      18.35
_cell_volume                     1092.1(3)
_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  0.038
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            2931
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        -0.5
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_description       Needle
_exptl_crystal_size_max          0.72
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.16
_refine_diff_density_min         -0.15
_refine_ls_extinction_coef       0.10845E-4
_refine_ls_extinction_method     analytical
_refine_ls_goodness_of_fit_obs   1.57
_refine_ls_number_parameters     191
_refine_ls_number_reflns         1262
_refine_ls_R_factor_obs          0.047
_refine_ls_shift/esd_max         0.02
_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         0.053
_reflns_number_observed          1262
_reflns_number_total             2660
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            as1112.cif
_cod_data_source_block           2a
_cod_depositor_comments
;
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_sg_symbol_H-M      'P 21/c'
_cod_database_code               2010245