Stabilization of noncondensed (AsIIIS3)3- Anions by Coordinating to [MnII(phen)]2+ Complex Cations: a Mixed-Valent Thioarsenate (III, V) {[Mn(phen)]3(AsVS4)(AsIIIS3)}n.nH2O Showing the Coexistence of Antiferromagnetic Order, Photoluminescence, and nonlinear Optical Properties
Guang-Ning Liu; Xiao-Ming Jiang; Mei-Feng Wu; Guan-E Wang; Guo-Cong Guo; Jin-Shun Huang; Inorganic Chemistry 50 (2011) 5740–5746; doi:10.1021/ic2005562

data_4325427
_publ_contact_author_address
; 
State Key Laboratory of Structural Chemistry 
Fujian Institute of Research on the Structure of Matter, 
Chinese Academy of Sciences 
Fuzhou, Fujian 350002 
P. R. China
;
_publ_contact_author_email       gcguo@fjirsm.ac.cn
_publ_contact_author_name        'Prof. Guo-Cong Guo'
_publ_section_title
;
 Stabilization of noncondensed (AsIIIS3)3- Anions by Coordinating to
 [MnII(phen)]2+ Complex Cations: a Mixed-Valent Thioarsenate (III, V)
 {[Mn(phen)]3(AsVS4)(AsIIIS3)}n.nH2O Showing the Coexistence of
 Antiferromagnetic Order, Photoluminescence, and nonlinear Optical
 Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5740
_journal_page_last               5746
_journal_paper_doi               10.1021/ic2005562
_journal_volume                  50
_journal_year                    2011
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C36 H26 As2 Mn3 n6 O S7'
_chemical_formula_sum            'C36 H26 As2 Mn3 O S7 n6'
_chemical_formula_weight         1097.71
_chemical_name_systematic
;              
 ?             
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.111(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.478(4)
_cell_length_b                   20.230(9)
_cell_length_c                   10.652(5)
_cell_measurement_reflns_used    7033
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4816
_cell_measurement_theta_min      2.1702
_cell_volume                     2030.8(16)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2002)'
_computing_publication_material  'Siemens SHELXTL^TM^ 5'
_computing_structure_refinement  'Siemens SHELXTL^TM^ 5'
_computing_structure_solution    'Siemens SHELXTL^TM^ 5'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0573
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15120
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    2.935
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8104
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_description       Block
_exptl_crystal_F_000             1090
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         6300
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0385P)^2^+0.3434P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0848
_reflns_number_gt                5933
_reflns_number_total             6300
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2005562_si_002.cif
_cod_data_source_block           compound_1
_cod_original_formula_sum        'C36 H26 As2 Mn3 n6 O S7'
_cod_database_code               4325427