(5-Chloro-1,3-benzoxazol-2-ylthio)acetonitrile
Ergi̇n, O.; Sillanpää, R.; Safak, C.; Calis, İ.; Acta Crystallographica Section C 50 (1994) 933–935; doi:10.1107/S0108270193011928

data_2009746
_publ_section_title
;
 (5-Chloro-1,3-benzoxazol-2-ylthio)acetonitrile
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              933
_journal_page_last               935
_journal_paper_doi               10.1107/S0108270193011928
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C9 H5 Cl N2 O S'
_chemical_formula_weight         224.66
_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                95.32(3)
_cell_angle_beta                 95.97(3)
_cell_angle_gamma                110.13(2)
_cell_formula_units_Z            2
_cell_length_a                   9.384(2)
_cell_length_b                   12.059(3)
_cell_length_c                   4.595(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      23.6
_cell_volume                     480.9(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  0.032
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            1816
_diffrn_reflns_theta_max         50
_diffrn_standards_decay_%        -0.90
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.567
_exptl_absorpt_correction_T_max  1.18
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   'empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_description       Bar
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.50
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.38
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1076
_refine_ls_R_factor_obs          0.066
_refine_ls_shift/esd_max         0.00
_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         0.079
_reflns_number_observed          1076
_reflns_number_total             1701
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ab1087.cif
_cod_data_source_block           ab1087_structure_1_of_1
_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        'C9 H5 Cl1 N2 O1 S1'
_cod_database_code               2009746