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_2010246
_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            'C15 H11 Cl N2 O S2'
_chemical_formula_weight         334.84
_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                 115.880(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.940(2)
_cell_length_b                   5.6800(10)
_cell_length_c                   17.3880(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      17.92
_cell_measurement_theta_min      15.02
_cell_volume                     1505.3(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  0.033
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            3935
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.517
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_description       Needle
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.28
_refine_ls_extinction_coef       0.65716E-6
_refine_ls_extinction_method     analytical
_refine_ls_goodness_of_fit_obs   1.29
_refine_ls_number_parameters     235
_refine_ls_number_reflns         1522
_refine_ls_R_factor_obs          0.043
_refine_ls_shift/esd_max         0.05
_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         0.046
_reflns_number_observed          1522
_reflns_number_total             3810
_reflns_observed_criterion       I>3.00\s(I)
_cod_data_source_file            as1112.cif
_cod_data_source_block           2b
_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_cell_volume        1505.4(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C15 H11 Cl1 N2 O1 S2'
_cod_database_code               2010246