<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_2003960
_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
_chemical_formula_moiety         'C20 H24 Cu1 N4 O12 S2,2(H2 O1)'
_chemical_formula_sum            'C20 H28 Cu N4 O13 S2'
_chemical_formula_weight         659.5
_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                97.66(3)
_cell_angle_beta                 83.12(3)
_cell_angle_gamma                95.82(2)
_cell_formula_units_Z            2
_cell_length_a                   13.716(3)
_cell_length_b                   12.374(3)
_cell_length_c                   7.992(4)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    297
_cell_measurement_theta_max      25
_cell_measurement_theta_min      10
_cell_volume                     1329.6(8)
_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  0.024
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4240
_diffrn_reflns_theta_max         62.5
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.229
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Deep blue'
_exptl_crystal_density_diffrn    1.65
_exptl_crystal_density_meas      1.61
_exptl_crystal_description       Plate
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.225
_refine_diff_density_min         -1.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.13
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     361
_refine_ls_number_reflns         3901
_refine_ls_R_factor_obs          0.0574
_refine_ls_shift/esd_max         .177
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=4.67/[\s^2^(F)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0599
_reflns_number_observed          3901
_reflns_number_total             4201
_reflns_observed_criterion       I>=2.5\s(I)
_cod_data_source_file            ab1088.cif
_cod_data_source_block           ab1088b
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-07

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=4.67/[\s^2^(F)]' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w=4.67/[\s^2^(F)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C20 H28 Cu1 N4 O13 S2'
_cod_database_code               2003960