Cadmium(II) <i>N</i>-(<i>p</i>-Tolylsulfonyl)glutaminate
Lusvardi, G.; Menabue, L.; Saladini, M.; Acta Crystallographica Section C 51 (1995) 2287–2289; doi:10.1107/S0108270195005385

data_2004161
_publ_contact_author
;
     Prof. Monica Saladini
     Dip. di Chimica Universit\'a di Modena
     Via Campi 183
     41100 Modena
     Italy
;
_publ_section_title
;
 Cadmium(II) <i>N</i>-(<i>p</i>-Tolylsulfonyl)glutaminate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2287
_journal_page_last               2289
_journal_paper_doi               10.1107/S0108270195005385
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         '[Cd(C24 H30 N4 O10 S2)]'
_chemical_formula_sum            'C24 H30 Cd N4 O10 S2'
_chemical_formula_weight         710.8
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_type_scat_source           'IntTabIV pp. 99-101 and 149-150'
_cell_angle_alpha                90.0
_cell_angle_beta                 121.48(1)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   17.755(2)
_cell_length_b                   5.290(5)
_cell_length_c                   17.383(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      5.5
_cell_volume                     1392.4(14)
_computing_cell_refinement       'CAD4 software'
_computing_data_collection       'CAD4 software (Enraf-Nonius, 1988)'
_computing_data_reduction        'CAD4 software'
_computing_molecular_graphics    'ORTEP (Johnson 1965)'
_computing_publication_material  'PARST (Nardelli 1983)'
_computing_structure_refinement  SHELX76
_computing_structure_solution    'SHELX76 (Sheldrick 1976)'
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       '\w/2\q scan'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2844
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        10
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.98
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   'empirical, refined on Fo (Ugozzoli, 1983)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.69
_exptl_crystal_density_meas      1.65
_exptl_crystal_description       'irregular prisms'
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.36
_refine_diff_density_min         -3.04
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.56
_refine_ls_number_parameters     185
_refine_ls_number_reflns         1330
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         0.004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.038
_reflns_number_observed          1380
_reflns_number_total             2740
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1179.cif
_cod_data_source_block           default
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1' was changed to 'unit'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1392.0(10)
_cod_original_sg_symbol_H-M      'C 2'
_cod_original_formula_sum        'C24 H30 Cd1 N4 O10 S2'
_cod_database_code               2004161