Bis(1,10-phenanthroline-<i>N</i>,<i>N</i>')copper(II) Tetrathionate and Tris(1,10-phenanthroline-<i>N</i>,<i>N</i>')copper(II) Tetrathionate Pentahydrate
Freire, Eleonora; Baggio, Sergio; Baggio, Ricardo; Garland, Maria Teresa; Acta Crystallographica Section C 54 (1998) 464–468; doi:10.1107/S0108270197016284

data_2007159
_publ_section_title
;
 Bis(1,10-phenanthroline-<i>N</i>,<i>N</i>')copper(II) Tetrathionate
 and Tris(1,10-phenanthroline-<i>N</i>,<i>N</i>')copper(II)
 Tetrathionate Pentahydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              464
_journal_page_last               468
_journal_paper_doi               10.1107/S0108270197016284
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Cu (C12 H8 N2)2 (S4 O6)]'
_chemical_formula_moiety         '(C24 H16 Cu N4 O6 S4)n'
_chemical_formula_sum            'C24 H16 Cu N4 O6 S4'
_chemical_formula_weight         648.18
_chemical_name_systematic
;
 Bis(1,10-Phenantholine)-copper(ii) tetrathionate
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2530(10)
_cell_length_b                   13.0330(10)
_cell_length_c                   17.563(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      7.5
_cell_volume                     2575.8(4)
_computing_cell_refinement       P3/P4-PC
_computing_data_collection       'P3/P4-PC (Siemens, 1991)'
_computing_data_reduction        'XDISK SHELXTL/PC (Sheldrick,1990b)'
_computing_molecular_graphics    'XP SHELXTL/PC'
_computing_publication_material
;
CIFTAB (Sheldrick, 1993), PARST (Nardelli, 1983) and
CSD (Allen, Kennard & Taylor, 1983)
;
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens R3m'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_av_sigmaI/netI    0.057
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2603
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.32
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.22
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_type   '\y scan (SHELXTL/PC; Sheldrick, 1990b)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1316
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.63
_refine_diff_density_min         -0.78
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.951
_refine_ls_goodness_of_fit_obs   1.001
_refine_ls_hydrogen_treatment
'H atoms not refined, but riding on host atom'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2279
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.998
_refine_ls_restrained_S_obs      1.086
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_obs          .0556
_refine_ls_shift/esd_max         <0.001
_refine_ls_shift/esd_mean        <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.104P)^2^+10.389P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1803
_refine_ls_wR_factor_obs         .1422
_reflns_number_observed          1470
_reflns_number_total             2279
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1333.cif
_cod_data_source_block           I
_cod_depositor_comments
;
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 'not_measured' 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^)+(0.104P)^2^+10.389P] where P=(Fo^2^+2Fc^2^)/3' 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^)+(0.104P)^2^+10.389P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               2007159