[M4Sn4Se17](10-) Cluster Anions (M = Mn, Zn, Cd) in a Cs(+) Environment and as Ternary Precursors for Ionothermal Treatment.
Santner, Silke; Dehnen, Stefanie; Inorganic chemistry 54 (2015) 1188–1190; doi:10.1021/ic5026087

data_4342257
_publ_section_title
;
 [M4Sn4Se17](10-) Cluster Anions (M = Mn, Zn, Cd) in a Cs(+) Environment
 and as Ternary Precursors for Ionothermal Treatment.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1188
_journal_page_last               1190
_journal_paper_doi               10.1021/ic5026087
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'Se7 Sn3, C6.5 H25 Mn N6'
_chemical_formula_sum            'C6.5 H25 Mn N6 Se7 Sn3'
_chemical_formula_weight         1151.05
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2014-10-29
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_cell_angle_alpha                90
_cell_angle_beta                 120.839(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1058(6)
_cell_length_b                   13.2204(6)
_cell_length_c                   18.2504(8)
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.01
_cell_measurement_theta_min      2.49
_cell_volume                     2507.9(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.860
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.860
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            37657
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.860
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.402
_diffrn_reflns_theta_min         2.015
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.610
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4771
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0879 before and 0.0500 after correction.
The Ratio of minimum to maximum transmission is 0.6395.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.049
_exptl_crystal_description       block
_exptl_crystal_F_000             2076
_exptl_crystal_size_max          0.299
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.164
_refine_diff_density_max         1.207
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         6523
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0251
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0126P)^2^+6.6758P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0422
_refine_ls_wR_factor_ref         0.0453
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5470
_reflns_number_total             6523
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5026087_si_005.cif
_cod_data_source_block           ss048semn_standardaufstellung
_cod_depositor_comments
'Adding full bibliography for 4342256--4342259.cif.'
_cod_original_formula_sum        'C6.50 H25 Mn N6 Se7 Sn3'
_cod_database_code               4342257
_shelxl_version_number           2014-3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: HA(0.5) C1(0.5) HX(0.5) HY(0.5) HZ(0.5)
3.a Riding coordinates:
 N1(H,HA), N2(HB,HC), N3(HD,HE), N4(HF,HG), N5(HH,HI), N6(HJ,HK)
3.b Secondary CH2 refined with riding coordinates:
 C2(HL,HM), C3(HN,HO), C4(HP,HQ), C5(HR,HS), C6(HT,HU), C7(HV,HW)
3.c Idealised Me refined as rotating group:
 C1(HX,HY,HZ)
;
_shelx_res_checksum              46584
_shelx_hkl_checksum              87847
_olex2_submission_special_instructions 'No special instructions were received'