LaSr3F5(CN2)2: A Prototype Structure for Mixed-Valent Eu4F5(CN2)2
Leonid Unverfehrt; Markus Ströbele; H.-Jürgen Meyer; Inorganic Chemistry 51 (2012) 12925–12928; doi:10.1021/ic302039q

data_4331188
_publ_section_title
;
 LaSr3F5(CN2)2: A Prototype Structure for Mixed-Valent Eu4F5(CN2)2
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12925
_journal_page_last               12928
_journal_paper_doi               10.1021/ic302039q
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C2 F5 La N4 Sr3'
_chemical_formula_sum            'C2 F5 La N4 Sr3'
_chemical_formula_weight         576.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           121
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2'
_symmetry_space_group_name_H-M   'I -4 2 m'
_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            2
_cell_length_a                   8.086(2)
_cell_length_b                   8.086(2)
_cell_length_c                   6.580(2)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.07
_cell_measurement_theta_min      3.56
_cell_volume                     430.2(2)
_computing_cell_refinement       'STOE IPDS-Software'
_computing_data_collection       'STOE IPDS-Software'
_computing_data_reduction        'STOE IPDS-Software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0168
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2393
_diffrn_reflns_theta_full        26.07
_diffrn_reflns_theta_max         26.07
_diffrn_reflns_theta_min         3.56
_diffrn_standards_decay_%        0.0001
_exptl_absorpt_coefficient_mu    23.411
_exptl_absorpt_correction_T_max  0.1311
_exptl_absorpt_correction_T_min  0.0282
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE X-Red/X-Shape'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    4.453
_exptl_crystal_description       bloc
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.186
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(4)
_refine_ls_extinction_coef       0.0096(10)
_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   1.290
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         239
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.290
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.0201
_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^)+(0.0345P)^2^+0.4375P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0557
_refine_ls_wR_factor_ref         0.0559
_reflns_number_gt                237
_reflns_number_total             239
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302039q_si_001.cif
_cod_data_source_block           LaSr3F5(CN2)2
_cod_database_code               4331188