Bis(1,4,7-triazacyclononane-κ^3^<i>N</i>)manganese(II) di-μ-diselenido-bis[selenidoarsenate(III)]
Anna Kromm; William S. Sheldrick; Acta Crystallographica Section E 63 (2007) m581–m583; doi:10.1107/S1600536807002760

data_2212067
_publ_section_title
;
 Bis(1,4,7-triazacyclononane-\k^3^<i>N</i>)manganese(II)
 di-\m-diselenido-bis[selenidoarsenate(III)]
;
_journal_coeditor_code           BT2249
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m581
_journal_page_last               m583
_journal_paper_doi               10.1107/S1600536807002760
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Mn (C6 H15 N3)2] [As2 Se6]'
_chemical_formula_moiety         'C12 H30 Mn N6 2+, As2 Se6 2-'
_chemical_formula_sum            'C12 H30 As2 Mn N6 Se6'
_chemical_formula_weight         936.96
_chemical_name_systematic
;
Bis(1,4,7-triazacyclononane)manganese(II)
di-\m~2~-diselenido-bis[selenidoarsenate(III)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/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                 96.54(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.222(3)
_cell_length_b                   12.179(3)
_cell_length_c                   11.249(4)
_cell_measurement_reflns_used    12
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      11.034
_cell_measurement_theta_min      3.993
_cell_volume                     1255.2(7)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 1995)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Siemens P4 4-circle-diffractometer'
_diffrn_measurement_method       '\w scans'
_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  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2908
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.47
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    11.855
_exptl_absorpt_correction_T_max  0.120
_exptl_absorpt_correction_T_min  0.014
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(XPREP in SHELXTL; Sheldrick, 1995)
;
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    2.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             878
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.225
_refine_diff_density_min         -0.950
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         2200
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0685P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1100
_reflns_number_gt                1729
_reflns_number_total             2200
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bt2249.cif
_cod_data_source_block           I
_cod_original_cell_volume        1255.1(6)
_cod_original_sg_symbol_Hall     -P2yn
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2212067
_cod_database_fobs_code          2212067