Structure of Bis(2,2'-bipyridyl)(saccharinato-<i>N</i>)copper(II) Saccharinate Dihydrate. Addendum
Grupče, Orhideja; Jovanovski, Gligor; Šoptrajanov, Bojan; Hergold-Brundić, Antonija; Acta Crystallographica Section C 54 (1998) 890–891; doi:10.1107/S0108270198005897

data_2007319
_publ_section_title
;
 Structure of Bis(2,2'-bipyridyl)(saccharinato-<i>N</i>)copper(II)
 Saccharinate Dihydrate. Addendum
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              890
_journal_page_last               891
_journal_paper_doi               10.1107/S0108270198005897
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac
'[Cu (C7 H4 N O3 S)(C10 H8 N2)2](C7 H4 N O3 S) , 2H2 O'
_chemical_formula_structural     'Cu (C7H4NO3S) (C10H8N2)2 (C7H4NO3S) (2H2O)'
_chemical_formula_sum            'C34 H28 Cu N6 O8 S2'
_chemical_formula_weight         776.30
_chemical_name_common            'Compound Cubpsac'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   26.300(6)
_cell_length_b                   15.596(2)
_cell_length_c                   16.936(4)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    295.0(10)
_cell_measurement_theta_max      18.94
_cell_measurement_theta_min      15.50
_cell_volume                     6947(2)
_computing_cell_refinement       'dif4 (Stoe & Cie, 1992)'
_computing_data_collection       'dif4 (Stoe & Cie, 1992)'
_computing_data_reduction        'redu4 (Stoe & Cie, 1992)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material
'SHELXL-93 (Sheldrick, 1993) and CSU (Vickovi\'c, 1988)'
_computing_structure_refinement  'CRYSRULER (Rizzoli, 1987)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      295.0(10)
_diffrn_measurement_device       'Philips PW1100 updated by Stoe'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Fine focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3093
_diffrn_reflns_theta_max         69.97
_diffrn_reflns_theta_min         3.29
_diffrn_standards_decay_%        9.6
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.48
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             3192
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.03
_refine_diff_density_min         -0.72
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.704
_refine_ls_hydrogen_treatment    geom
_refine_ls_matrix_type           bloc
_refine_ls_number_parameters     476
_refine_ls_number_reflns         2999
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          .063
_refine_ls_shift/esd_max         0.09
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w=1/[\s^2^(Fo^2^)+(0.01278 F)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .083
_reflns_number_observed          2999
_reflns_number_total             3093
_reflns_observed_criterion       >4sigma(I)
_cod_data_source_file            cf1234.cif
_cod_data_source_block           1
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-07

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[\s^2^(Fo^2^)+(0.01278
F)^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^(Fo^2^)+(0.01278 F)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2007319