Bis(μ-thiosulfato)-1κ<i>O</i>,1:2κ^2^<i>S</i>;2κ<i>O</i>,1:2κ^2^<i>S</i>-bis[(2,9-dimethyl-1,10-phenanthroline-<i>N</i>,<i>N</i>')cadmium(II)]
Baggio, R.; Baggio, S.; Pardo, M. I.; Garland, M. T.; Acta Crystallographica Section C 52 (1996) 1939–1942; doi:10.1107/S0108270196003502

data_2005214
_publ_section_title
Bis(\m-thiosulfato)-1\k<i>O</i>,1:2\k^2^<i>S</i>;2\k<i>O</i>,1:2\k^2^<i>S</i>-bis[(2,9-dimethyl-1,10-phenanthroline-<i>N</i>,<i>N</i>')cadmium(II)]
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1939
_journal_page_last               1942
_journal_paper_doi               10.1107/S0108270196003502
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Cd2 (S2 O3)2 (C14 H12 N2)2]'
_chemical_formula_moiety         '((C14 H12 N2)1-; (S2O3)1-; Cd2+)'
_chemical_formula_sum            'C28 H24 Cd2 N4 O6 S4'
_chemical_formula_weight         865.5
_chemical_name_systematic
;
Bis(\m-thiosulphato-S,O)-bis(dimethylphenanthrolyne cadmium(II))
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 109.56(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.439(1)
_cell_length_b                   16.864(2)
_cell_length_c                   11.010(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      7.5
_cell_volume                     1476.5(3)
_computing_cell_refinement       'P3/P4-PC Diffractometer Program'
_computing_data_collection
'P3/P4-PC Diffractometer Program (Siemens, 1991)'
_computing_data_reduction        'XDISK in SHELXTL/PC (Sheldrick, 1991)'
_computing_molecular_graphics    'XP in SHELXTL/PC'
_computing_publication_material
'CIFTAB in SHELXL93 and PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'XS in 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  0.010
_diffrn_reflns_av_sigmaI/netI    0.0184
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2089
_diffrn_reflns_theta_max         22.54
_diffrn_reflns_theta_min         2.30
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.77
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   'semi-empirical via \y scan'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.947
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.375
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.056
_refine_ls_goodness_of_fit_obs   1.067
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         1935
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_restrained_S_obs      1.067
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_obs          0.0252
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0285P)^2^ + 2.3937P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0638
_refine_ls_wR_factor_obs         0.0591
_reflns_number_observed          1692
_reflns_number_total             1938
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bk1214.cif
_cod_data_source_block           tmp
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_torsion_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (76 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

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 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2005214
_cod_database_fobs_code          2005214