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_2007160
_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)3] [S4 O6] , 5H2 O'
_chemical_formula_moiety         '(C36H24CuN6) 2+, (S4O6) 2-,  5(H2O)'
_chemical_formula_sum            'C36 H34 Cu N6 O11 S4'
_chemical_formula_weight         918.47
_chemical_name_systematic
;
 Tris(1,10-Phenantholine)-copper(ii) tetrathionate, pentahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                99.670(10)
_cell_angle_beta                 99.440(10)
_cell_angle_gamma                109.750(10)
_cell_formula_units_Z            2
_cell_length_a                   11.232(4)
_cell_length_b                   13.569(6)
_cell_length_c                   14.654(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      7.5
_cell_volume                     2012.6(14)
_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    'XS SHELXTL/PC'
_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  0.059
_diffrn_reflns_av_sigmaI/netI    0.071
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7224
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.45
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.82
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   '\y scan (SHELXTL/PC; Sheldrick, 1991)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             946
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.930
_refine_ls_goodness_of_fit_obs   1.035
_refine_ls_hydrogen_treatment
'H atoms not refined, but riding on host atom'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         6997
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      0.948
_refine_ls_restrained_S_obs      1.064
_refine_ls_R_factor_all          0.1168
_refine_ls_R_factor_obs          .0577
_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^)+(0.078P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1576
_refine_ls_wR_factor_obs         .1293
_reflns_number_observed          4013
_reflns_number_total             6998
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1333.cif
_cod_data_source_block           II
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-07

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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^)+(0.078P)^2^] 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^)+(0.078P)^2^] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2007160