2,6-Bis(<i>p</i>-nitrophenylthiomethyl)pyridine
Sillanpää, R.; Kivekäs, R.; Escriche, L.; Sánchez-Castelló, G.; Teixidor, F.; Acta Crystallographica Section C 50 (1994) 1284–1286; doi:10.1107/S0108270193013617

data_2009913
_publ_section_title
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 2,6-Bis(<i>p</i>-nitrophenylthiomethyl)pyridine
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1284
_journal_page_last               1286
_journal_paper_doi               10.1107/S0108270193013617
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C19 H15 N3 O4 S2'
_chemical_formula_sum            'C19 H15 N3 O4 S2'
_chemical_formula_weight         413.47
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                98.50(2)
_cell_angle_beta                 103.95(2)
_cell_angle_gamma                74.240(10)
_cell_formula_units_Z            2
_cell_length_a                   10.779(2)
_cell_length_b                   12.241(2)
_cell_length_c                   7.540(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      20
_cell_measurement_theta_min      16
_cell_volume                     925.6(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  0.039
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3443
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.305
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.29
_refine_ls_goodness_of_fit_obs   1.25
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     298
_refine_ls_number_reflns         1963
_refine_ls_R_factor_obs          0.051
_refine_ls_shift/esd_max         0.03
_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         0.046
_reflns_number_observed          1963
_reflns_number_total             3254
_reflns_observed_criterion       I>\s(I)
_cod_data_source_file            ab1100.cif
_cod_data_source_block           ab1100_structure_1_of_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 
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_cod_original_cell_volume        925.6(7)
_cod_database_code               2009913