<i>catena</i>-Poly[bis[octakis(dimethyl sulfoxide)praseodymium(III)] hexa-μ~3~-sulfido-dodeca-μ~2~-sulfido-hexasulfidohexasilverhexamolybdenum]
Jiang, Zhengjing; Tang, Guodong; Li, Rongqing; Zhang, Yu; Acta Crystallographica Section E 64 (2008) m1100–m1101; doi:10.1107/S1600536808023696

data_2219135
_publ_section_title
;
 <i>catena</i>-Poly[bis[octakis(dimethyl sulfoxide)praseodymium(III)]
 hexa-\m~3~-sulfido-dodeca-\m~2~-sulfido-hexasulfidohexasilverhexamolybdenum]
;
_journal_coeditor_code           PV2090
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1100
_journal_page_last               m1101
_journal_paper_doi               10.1107/S1600536808023696
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Pr (C2 H6 O S)8]2 [Mo6 Ag6 S24]'
_chemical_formula_moiety         '2(C16 H48 O8 Pr S8 3+), Ag6 Mo6 S24 6-'
_chemical_formula_sum            'C32 H96 Ag6 Mo6 O16 Pr2 S40'
_chemical_formula_weight         3524.17
_chemical_name_systematic
;
<i>catena</i>-Poly[bis[octakis(dimethyl sulfoxide)praseodymium(III)]
hexa-\m~3~-sulfido-dodeca-\m~2~-sulfido-hexasulfidohexasilverhexamolybdenum]
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.912(2)
_cell_angle_beta                 89.768(3)
_cell_angle_gamma                87.616(3)
_cell_formula_units_Z            2
_cell_length_a                   15.1808(15)
_cell_length_b                   17.6200(17)
_cell_length_c                   19.960(2)
_cell_measurement_reflns_used    19555
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      2.11
_cell_volume                     5334.3(9)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART ApexII CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            63226
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    3.471
_exptl_absorpt_correction_T_max  0.435
_exptl_absorpt_correction_T_min  0.375
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            black-red
_exptl_crystal_density_diffrn    2.194
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3416
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.873
_refine_diff_density_min         -1.556
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     951
_refine_ls_number_reflns         19555
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0700P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1108
_reflns_number_gt                16163
_reflns_number_total             19555
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            pv2090.cif
_cod_data_source_block           I
_cod_depositor_comments
;
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:

'_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        5334.4(9)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               2219135
_cod_database_fobs_code          2219135