π-Donor BETS Based Bifunctional Superconductor with Polymeric Dicyanamidomanganate(II) Anion Layer: κ-(BETS)2Mn[N(CN)2]3
Nataliya D. Kushch; Eduard B. Yagubskii; Mark V. Kartsovnik; Lev I. Buravov; Alexander D. Dubrovskii; Anatolii N. Chekhlov; Werner Biberacher; Journal of the American Chemical Society 130 (2008) 7238–7240; doi:10.1021/ja801841q

data_4107881
_publ_section_title
;
 \p-Donor BETS Based Bifunctional Superconductor with Polymeric
 Dicyanamidomanganate(II) Anion Layer: \k-(BETS)2Mn[N(CN)2]3
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7238
_journal_page_last               7240
_journal_paper_doi               10.1021/ja801841q
_journal_volume                  130
_journal_year                    2008
_chemical_formula_structural     (BETS)2Mn[N(CN)2]3_?
_chemical_formula_sum            'C26 H16 Mn N9 S8 Se8'
_chemical_formula_weight         1397.58
_chemical_name_common
;
Bis(bis(ethylenedithio)tetraselenafulvalene)
tri(dicyanamidomanganate (II)
;
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 91.85(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.507(4)
_cell_length_b                   8.4120(10)
_cell_length_c                   12.104(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1985.1(6)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6026
_diffrn_reflns_theta_max         29.96
_diffrn_reflns_theta_min         1.04
_exptl_absorpt_coefficient_mu    8.124
_exptl_crystal_density_diffrn    2.338
_exptl_crystal_F_000             1320
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       0.0011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.935
_refine_ls_goodness_of_fit_obs   1.081
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         5677
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.136
_refine_ls_restrained_S_obs      1.095
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_obs          0.0392
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0555P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1130
_refine_ls_wR_factor_obs         0.0860
_reflns_number_observed          3613
_reflns_number_total             5764
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja801841q-file001.cif
_cod_data_source_block           k08
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0555P)^2^+0.0000P] 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^)+(0.0555P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4107881