Two manganese‒amine complexes incorporating thioantimonates and exhibiting diversiform roles of amine ligands
Yue, Cheng-Yang; Lei, Xiao-Wu; Zang, Hui-Ping; Zhai, Xiu-Rong; Feng, Li-Juan; Zhao, Zhi-Fei; Zhao, Jian-Qiang; Liu, Xin-Yue; CrystEngComm 16 (2014) 3424–; doi:10.1039/c3ce42240b

data_7215045
_publ_section_title
;
 Two manganese--amine complexes incorporating thioantimonates and
 exhibiting diversiform roles of amine ligands
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              3424
_journal_paper_doi               10.1039/c3ce42240b
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C8 H32 Mn N6 O S15 Sb8'
_chemical_formula_weight         1738.24
_chemical_name_systematic
; 
 ? 
;
_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                112.894(2)
_cell_angle_beta                 91.768(3)
_cell_angle_gamma                92.612(3)
_cell_formula_units_Z            2
_cell_length_a                   12.790(3)
_cell_length_b                   12.867(3)
_cell_length_c                   13.616(3)
_cell_measurement_temperature    296(2)
_cell_volume                     2059.2(8)
_computing_cell_refinement       'APEX2 Software Suite (Bruker,2005)'
_computing_data_collection       'APEX2 Software Suite (Bruker,2005)'
_computing_data_reduction        'APEX2 Software Suite (Bruker,2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker APEX2 CCD area-detector'
_diffrn_measurement_method       omega-scan
_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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24618
_diffrn_reflns_theta_full        27.81
_diffrn_reflns_theta_max         27.81
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    6.238
_exptl_absorpt_correction_T_max  0.1893
_exptl_absorpt_correction_T_min  0.0823
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            wine
_exptl_crystal_density_diffrn    2.803
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1606
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.80
_exptl_crystal_size_min          0.40
_refine_diff_density_max         2.362
_refine_diff_density_min         -1.265
_refine_diff_density_rms         0.230
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         9417
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0138P)^2^+42.8104P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1009
_reflns_number_gt                7817
_reflns_number_total             9417
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42240b2.cif
_cod_data_source_block           C8N6H32OMnSb8S15
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7215045