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_7215044
_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            'C24 H83 Mn4 N16 O5 S12 Sb3'
_chemical_formula_weight         1645.79
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 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                 119.779(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.529(2)
_cell_length_b                   7.9238(11)
_cell_length_c                   28.524(3)
_cell_measurement_temperature    296(2)
_cell_volume                     3046.4(7)
_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 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            34546
_diffrn_reflns_theta_full        27.60
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    2.569
_exptl_absorpt_correction_T_max  0.8611
_exptl_absorpt_correction_T_min  0.7832
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.814
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         6925
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0304
_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^)+(0.0524P)^2^+1.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.1026
_reflns_number_gt                5388
_reflns_number_total             6925
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42240b2.cif
_cod_data_source_block           C24N16H83O5Mn4Sb3S12
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               7215044