Twinned bis[tris(1,2-ethanediamine-κ^2^<i>N,N</i>')manganese(II)] pentaselenodiantimonate(III)
Näther, Christian; Wendland, Frank; Bensch, Wolfgang; Acta Crystallographica Section E 59 (2003) m119–m121; doi:10.1107/S1600536803003386

data_2201800
_publ_section_title
;
 Twinned bis[tris(1,2-ethanediamine-\k^2^<i>N,N</i>')manganese(II)]
 pentaselenodiantimonate(III)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m119
_journal_page_last               m121
_journal_paper_doi               10.1107/S1600536803003386
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Mn (C2 H8 N2)3]2 [Sb2 Se5]'
_chemical_formula_moiety         '2C6 H24 Mn1 N6 2+, Sb2 Se5 4-'
_chemical_formula_sum            'C12 H48 Mn2 N12 Sb2 Se5'
_chemical_formula_weight         1108.80
_chemical_name_systematic
;
Bis[tris(1,2-ethanediamine-\k^2^N,N')manganese] pentaselenodiantimonate(III)
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 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                 106.928(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.909(3)
_cell_length_b                   9.0410(10)
_cell_length_c                   20.015(3)
_cell_measurement_reflns_used    7997
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     3446.5(9)
_computing_cell_refinement       'IPDS Program Package'
_computing_data_collection       'IPDS Program Package (Stoe & Cie, 1998)'
_computing_data_reduction        'IPDS Program Package'
_computing_molecular_graphics    'XP in SHELXTL (Bruker, 1998)'
_computing_publication_material  'CIFTAB in SHELXTL'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       \f
_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  0.0551
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29806
_diffrn_reflns_theta_full        27.01
_diffrn_reflns_theta_max         27.01
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.571
_exptl_absorpt_correction_T_max  0.625
_exptl_absorpt_correction_T_min  0.476
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE; Stoe & Cie, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.137
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.957
_refine_ls_extinction_coef       0.00151(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         6991
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0296
_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^)+(0.0493P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0753
_reflns_number_gt                6407
_reflns_number_total             6991
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6239.cif
_cod_data_source_block           I
_cod_original_cell_volume        3446.5(8)
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               2201800
_cod_database_fobs_code          2201800