<i>N</i>-Benzenesulfonylglycylglycine, (I), and Tetrakis(μ-<i>N</i>-benzenesulfonylglycylglycinato)bis[aquacopper(II)](<i>Cu</i>—<i>Cu</i>)–Water (1/4), (II)
Mukherjee, K.; Banerjee, T.; Roychowdhury, P.; Yamane, T.; Acta Crystallographica Section C 51 (1995) 2025–2028; doi:10.1107/S0108270194005214

data_2003959
_publ_section_title
;<i>N</i>-Benzenesulfonylglycylglycine, (I), and
 Tetrakis(\m-<i>N</i>-benzenesulfonylglycylglycinato)bis[aquacopper(II)](<i>Cu</i>---<i>Cu</i>)--Water
 (1/4), (II)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2025
_journal_page_last               2028
_journal_paper_doi               10.1107/S0108270194005214
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'Synthesized locally'
_chemical_formula_sum            'C10 H12 N2 O5 S'
_chemical_formula_weight         272.3
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 101.21(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.980(2)
_cell_length_b                   6.050(2)
_cell_length_c                   13.310(2)
_cell_measurement_reflns_used    14
_cell_measurement_temperature    295
_cell_measurement_theta_max      20
_cell_measurement_theta_min      6
_cell_volume                     1183.3(5)
_diffrn_measurement_device       'Rigaku four circle AFC-V'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.01
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            1757
_diffrn_reflns_theta_max         60
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.56
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.53
_exptl_crystal_density_meas      1.5
_exptl_crystal_description       Needles
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.17
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     211
_refine_ls_number_reflns         1525
_refine_ls_R_factor_obs          0.0615
_refine_ls_shift/esd_max         0.984
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=20.92/[\s^2^(F)+0.000037F^2^]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0567
_reflns_number_observed          1525
_reflns_number_total             1715
_reflns_observed_criterion       I>=2.5\s(I)
_cod_data_source_file            ab1088.cif
_cod_data_source_block           ab1088a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=20.92/[\s^2^(F)+0.000037F^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=20.92/[\s^2^(F)+0.000037F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1183.26(5)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C10 H12 N2 O5 S1'
_cod_database_code               2003959