1-Benzyl-5-methoxycarbonylmethylthio-4-nitroimidazole
Saadeh, H.; Thompson, C. M.; Fernandez, E.; Pavkovic, S. F.; Acta Crystallographica Section C 51 (1995) 950–952; doi:10.1107/S0108270194013430

data_2003433
_publ_section_title
;
 1-Benzyl-5-methoxycarbonylmethylthio-4-nitroimidazole
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              950
_journal_page_last               952
_journal_paper_doi               10.1107/S0108270194013430
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C13 H13 N3 O4 S'
_chemical_formula_sum            'C13 H13 N3 O4 S'
_chemical_formula_weight         307.33
_chemical_name_systematic
;
1-benzyl-5-methoxycarbonylmethylthio-4-nitroimidazole
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                112.383(4)
_cell_angle_beta                 106.408(5)
_cell_angle_gamma                91.788(4)
_cell_formula_units_Z            2
_cell_length_a                   9.4675(12)
_cell_length_b                   10.1833(13)
_cell_length_c                   8.2964(10)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    294
_cell_measurement_theta_max      15
_cell_measurement_theta_min      12.2
_cell_volume                     700.74(16)
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_measurement_device       'Modified Picker FACS-I'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  none
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2960
_diffrn_reflns_reduction_process 'corrections applied for linear decay'
_diffrn_reflns_theta_max         26.5
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 200
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.24
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   'empirical via \f scans with \c at 90\%'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.46
_exptl_crystal_density_meas      1.43(2)
_exptl_crystal_density_method    'flotation in mixed organic solvents'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.12
_refine_ls_goodness_of_fit_obs   1.175
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2325
_refine_ls_R_factor_obs          0.040
_refine_ls_shift/esd_max         0.015
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 0.8834/[\s^2^(F) + 0.000143F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.047
_reflns_number_observed          2325
_reflns_number_total             2903
_reflns_observed_criterion       F>3sigma(F)
_cod_data_source_file            cr1152.cif
_cod_data_source_block           hs
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
w = 0.8834/[\s^2^(F) + 0.000143F^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 0.8834/[\s^2^(F) + 0.000143F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        700.70(10)
_cod_database_code               2003433