Manganese(II) Hexafluoroarsenate: Unusually High Coordination of Manganese(II) in a Fluorine Environment
Horst Borrmann; Karel Lutar; Boris Žemva; Inorganic Chemistry 36 (1997) 880–882; doi:10.1021/ic960814+

data_4327699
_publ_contact_author
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       Dr. Horst Borrmann
       Max-Planck-Institut f\"ur Festk\"orperforschung
       Heisenbergstr. 1
       D-70569 Stuttgart
       Bundesrepublik Deutschland
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_publ_contact_author_email       HORST@VAXFF2.MPI-STUTTGART.MPG.DE
_publ_contact_author_fax         '0049 711 689-1642'
_publ_contact_author_phone       '0049 711 689-1645'
_publ_section_title
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 Manganese(II) Hexafluoroarsenate: Unusually High Coordination of
 Manganese(II) in a Fluorine Environment
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              880
_journal_page_last               882
_journal_paper_doi               10.1021/ic960814+
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'As2 F12 Mn'
_chemical_formula_weight         432.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           122
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5076(2)
_cell_length_b                   7.5076(2)
_cell_length_c                   15.4444(5)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.23
_cell_measurement_theta_min      21.36
_cell_volume                     870.51(4)
_computing_cell_refinement       'Nonius Express'
_computing_data_collection       'Nonius Express'
_computing_data_reduction        'CADSHEL (Kopf and Ruebcke) '
_computing_molecular_graphics    'SHELXTL-Plus XP'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w-\q-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'long fine-focus sealed tube'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56087
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_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            3738
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        0.5
_diffrn_standards_interval_time  '2 h'
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    4.844
_exptl_absorpt_correction_T_max  0.283
_exptl_absorpt_correction_T_min  0.207
_exptl_absorpt_correction_type   semi-empirical(psi-scans)
_exptl_crystal_colour            'light pink'
_exptl_crystal_density_diffrn    3.302
_exptl_crystal_description       block
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_coef       0.0321(13)
_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   1.117
_refine_ls_goodness_of_fit_obs   1.122
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         875
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_restrained_S_obs      1.122
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_obs          0.0235
_refine_ls_shift/esd_max         -0.147
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0292P)^2^+0.9220P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0617
_refine_ls_wR_factor_obs         0.0607
_reflns_number_observed          840
_reflns_number_total             875
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9608142B.cif
_cod_data_source_block           hbmnasf1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0292P)^2^+0.9220P] 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^)+(0.0292P)^2^+0.9220P] 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               4327699