A new configuration of the one-dimensional anionic Mo/S/Ag polymer, {[Ce(dmac)~7~MeOH][Mo~3~S~12~Ag~3~]}~<i>n~</i> (dmac is <i>N</i>,<i>N</i>-dimethylacetamide)
Cao, Yuan; Zhang, Jin-Fang; Zhang, Chi; Acta Crystallographica Section E 63 (2007) m1987–m1988; doi:10.1107/S1600536807027389

data_2214076
_publ_section_title
;
 A new configuration of the one-dimensional anionic Mo/S/Ag polymer,
 {[Ce(dmac)~7~MeOH][Mo~3~S~12~Ag~3~]}~<i>n~</i> (dmac is
 <i>N</i>,<i>N</i>-dimethylacetamide)
;
_journal_coeditor_code           BR2044
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1987
_journal_page_last               m1988
_journal_paper_doi               10.1107/S1600536807027389
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ce (C4 H9 N O)7 (C H4 O)] [Mo3 Ag3 S12]'
_chemical_formula_moiety         'C29 H67 Ce N7 O8 3+, Ag3 Mo3 S12 3-'
_chemical_formula_sum            'C29 H67 Ag3 Ce Mo3 N7 O8 S12'
_chemical_formula_weight         1777.28
_chemical_name_systematic
;
catena-poly[heptakis(N,N'-dimethylacetamide-\kO)(methanol-\kO)cerium(III)
[di-\m~3~-sulfido-octa-\m~2~-sulfido-disulfidotrisilver(I)trimolybdenum(IV)]]
;
_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           SHELXL97
_cell_angle_alpha                96.10(3)
_cell_angle_beta                 98.01(3)
_cell_angle_gamma                101.00(3)
_cell_formula_units_Z            2
_cell_length_a                   12.326(3)
_cell_length_b                   15.089(3)
_cell_length_c                   16.747(3)
_cell_measurement_reflns_used    12323
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.96
_cell_measurement_theta_min      1.24
_cell_volume                     2999.3(12)
_computing_cell_refinement       'SET4 and CELDIM in CAD-4-PC Software'
_computing_data_collection       'CAD-4-PC Software (Enraf--Nonius, 1992)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0689
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12323
_diffrn_reflns_theta_full        25.96
_diffrn_reflns_theta_max         25.96
_diffrn_reflns_theta_min         1.24
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.770
_exptl_absorpt_correction_T_max  0.6101
_exptl_absorpt_correction_T_min  0.4937
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(XCAD4; Harms & Wocadlo, 1995)'
_exptl_crystal_colour            black-red
_exptl_crystal_density_diffrn    1.968
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1740
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.301
_refine_diff_density_min         -0.869
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     616
_refine_ls_number_reflns         11741
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.065P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1266
_refine_ls_wR_factor_ref         0.1421
_reflns_number_gt                8829
_reflns_number_total             11741
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br2044.cif
_cod_data_source_block           I
_cod_database_code               2214076
_cod_database_fobs_code          2214076