4-Methoxyphenyl 2-Nitrophenyl Sulfide
Howie, R. A.; Wardell, J. L.; Acta Crystallographica Section C 52 (1996) 1228–1230; doi:10.1107/S0108270195015587

data_2004923
_publ_section_title
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 4-Methoxyphenyl 2-Nitrophenyl Sulfide
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_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1228
_journal_page_last               1230
_journal_paper_doi               10.1107/S0108270195015587
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C13 H11 N O3 S'
_chemical_formula_weight         261.30
_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                80.49(5)
_cell_angle_beta                 113.72(4)
_cell_angle_gamma                98.97(5)
_cell_formula_units_Z            2
_cell_length_a                   9.160(6)
_cell_length_b                   7.819(5)
_cell_length_c                   9.570(4)
_cell_measurement_reflns_used    14
_cell_measurement_temperature    298
_cell_measurement_theta_max      12
_cell_measurement_theta_min      10.5
_cell_volume                     615.9(7)
_diffrn_measurement_device       'Nicolet P3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.005
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2175
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        '2.2 and 2.1'
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.25
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.15
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.24
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_number_parameters     168
_refine_ls_number_reflns         1674
_refine_ls_R_factor_obs          0.032
_refine_ls_shift/esd_max         0.08
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.00046F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.037
_reflns_number_observed          1674
_reflns_number_total             2045
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            pt1031.cif
_cod_data_source_block           pt1031a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' 1/[\s^2^(F)+0.00046F^2^]' 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)+0.00046F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        615.9(6)
_cod_database_code               2004923