Refined Crystal Structure and Idealized Structure of Mixed-Valent Eu4F5(CN2)2: Transition Possible
Leonid Unverfehrt; Markus Ströbele; Jochen Glaser; Thorsten Langer; Rolf-Dieter Hoffmann; Rainer Pöttgen; H.-Jürgen Meyer; Inorganic Chemistry 50 (2011) 6010–6018; doi:10.1021/ic102556u

data_4325473
_publ_contact_author
;
        H.-J\"urgen Meyer
        Institut f\"ur Anorganische Chemie
        Universit\"at T\"ubingen
        Ob dem Himmelreich 7
        72074 T\"ubingen
        Bundesrepublik Deutschland
;
_publ_contact_author_email       juergen.meyer@uni-tuebingen.de
_publ_contact_author_fax         '07071 29-5702'
_publ_contact_author_phone       '07071 29-76226'
_publ_section_title
;
 Refined Crystal Structure and Idealized Structure of Mixed-Valent
 Eu4F5(CN2)2: Transition Possible
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6010
_journal_page_last               6018
_journal_paper_doi               10.1021/ic102556u
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C2 Eu4 F5 N4'
_chemical_formula_sum            'C2 Eu4 F5 N4'
_chemical_formula_weight         782.94
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           114
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 2n'
_symmetry_space_group_name_H-M   'P -4 21 c'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.053(1)
_cell_length_b                   16.053(1)
_cell_length_c                   6.5150(6)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.90
_cell_measurement_theta_min      2.54
_cell_volume                     1678.9(2)
_computing_cell_refinement       'STOE IPDS I Software'
_computing_data_collection       'STOE IPDS I Software'
_computing_data_reduction        'STOE IPDS I Software'
_computing_molecular_graphics    'Diamond 3.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'STOE IPDS I'
_diffrn_measurement_method       Oscillation
_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  0.0649
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            18038
_diffrn_reflns_theta_full        25.90
_diffrn_reflns_theta_max         25.90
_diffrn_reflns_theta_min         2.54
_diffrn_standards_decay_%        0.0001
_exptl_absorpt_coefficient_mu    29.525
_exptl_absorpt_correction_T_max  0.2271
_exptl_absorpt_correction_T_min  0.0650
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE X-Red/X-Shape'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    6.195
_exptl_crystal_description       block
_exptl_crystal_F_000             2696
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.012
_refine_diff_density_min         -1.299
_refine_diff_density_rms         0.287
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_coef       0.00041(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_ref   0.959
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         1631
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0203
_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^)+(0.0229P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0441
_refine_ls_wR_factor_ref         0.0459
_reflns_number_gt                1306
_reflns_number_total             1631
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102556u_si_001.cif
_cod_data_source_block           Eu4F5(CN2)2
_cod_original_cell_volume        1678.8(2)
_cod_database_code               4325473