A new hybrid molecular metal assembling a BEDT-TTF conducting network and the magnetic chain anion [Mn2Cl5(H2O)5]−∞: α-(BEDT-TTF)2[Mn2Cl5(H2O)5]
Zorina, Leokadiya V.; Prokhorova, Tat'yana G.; Khasanov, Salavat S.; Simonov, Sergey V.; Zverev, Vladimir N.; Korobenko, Alexey V.; Putrya, Anna V.; Mironov, Vladimir S.; Canadell, Enric; Shibaeva, Rimma P.; Yagubskii, Eduard B.; CrystEngComm 11 (2009) 2102–; doi:10.1039/b905840k

data_7201185
_publ_section_title
;
 A new hybrid molecular metal assembling a BEDT-TTF conducting network
 and the magnetic chain anion [Mn2Cl5(H2O)5]&#x2212;\\infty :
 \a-(BEDT-TTF)2[Mn2Cl5(H2O)5]
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              2102
_journal_paper_doi               10.1039/b905840k
_journal_volume                  11
_journal_year                    2009
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         '(Cl5 H10 Mn2 O5), 2(C10 H8 S8)'
_chemical_formula_sum            'C20 H26 Cl5 Mn2 O5 S16'
_chemical_formula_weight         1146.50
_chemical_name_systematic
;
?
;
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      36
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
CrysAlis RED (Oxford Diffraction Ltd.),
SHELXL-97 and WinGX routine-INITIALISE
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   78.612(3)
_cell_length_b                   10.6365(5)
_cell_length_c                   9.6012(4)
_cell_measurement_reflns_used    19159
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3740
_cell_measurement_theta_min      2.5747
_cell_volume                     8028.1(6)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_molecular_graphics
'Ortep-3 for Windows (Farrugia, 1997), DIAMOND 3.1 (Crystal Impact GbR 2005)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4752
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       104
_diffrn_reflns_limit_h_min       -103
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            43900
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.46
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Scale3AbsPack program of CrysAlisPro software'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.897
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4616
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         1.875
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.110
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.41(3)
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         9507
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0893P)^2^+0.0223P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1428
_reflns_number_gt                7186
_reflns_number_total             9507
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            b905840k.txt
_cod_data_source_block           alpha(BEDT-TTF)2[Mn2Cl5(H2O)5]
_cod_database_code               7201185