H~2~N(CH~2~)~2~NH~3~^+^.[Mn{H~2~N(CH~2~)~2~NH~2~}~3~]^2+^.[Sb Se~4~]^3{-^}
Wendland, Frank; Näther, Christian; Schur, Michael; Bensch, Wolfgang; Acta Crystallographica Section C 54 (1998) 317–319; doi:10.1107/S0108270197014030

data_2007123
_publ_section_title
;
 H~2~N(CH~2~)~2~NH~3~^+^.[Mn{H~2~N(CH~2~)~2~NH~2~}~3~]^2+^.[Sb
 Se~4~]^3{-^}
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              317
_journal_page_last               319
_journal_paper_doi               10.1107/S0108270197014030
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '(C2 H9 N2)[Mn(C2 H8 N2)3][SbSe4]'
_chemical_formula_sum            'C8 H33 Mn N8 Sb Se4'
_chemical_formula_weight         733.95
_chemical_name_common
;
Manganese tris(ethylendiamine) ethylenediammonium tetraselenoantimonat
;
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                104.83(3)
_cell_angle_beta                 92.42(3)
_cell_angle_gamma                110.62(3)
_cell_formula_units_Z            2
_cell_length_a                   8.981(4)
_cell_length_b                   9.720(3)
_cell_length_c                   14.451(4)
_cell_measurement_reflns_used    78
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17
_cell_measurement_theta_min      12.5
_cell_volume                     1129.1(8)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe, 19??)'
_computing_data_reduction        'REDU4 (Stoe, 19??)'
_computing_molecular_graphics    'XP in SHELXTL/PC (Siemens, 1990)'
_computing_publication_material  'CIFTAB in SHELXL93'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'STOE AED-2 four-circle diffractometer'
_diffrn_measurement_method       \w-\q
_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  0.0526
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5478
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.34
_diffrn_standards_decay_%        negligible
_diffrn_standards_interval_time  120
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    8.210
_exptl_absorpt_correction_T_max  0.085
_exptl_absorpt_correction_T_min  0.063
_exptl_absorpt_correction_type   'psi scan (XEMP; Siemens, 1990)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.159
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             698
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.290
_refine_diff_density_min         -1.388
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.991
_refine_ls_goodness_of_fit_obs   1.057
_refine_ls_hydrogen_treatment    'H atoms: see text below'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         5155
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_restrained_S_obs      1.057
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_obs          .0428
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0769P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1194
_refine_ls_wR_factor_obs         .1073
_reflns_number_observed          3713
_reflns_number_total             5155
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            sk1148.cif
_cod_data_source_block           frank1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (10
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (14 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0769P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0769P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1129.1(7)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               2007123