K2FeGe3Se8: A New Antiferromagnetic Iron Selenide
Kai Feng; Wendong Wang; Ran He; Lei Kang; Wenlong Yin; Zheshuai Lin; Jiyong Yao; Youguo Shi; Yicheng Wu; Inorganic Chemistry 52 (2013) 2022–2028; doi:10.1021/ic302394e

data_4333879
_publ_section_title
;
 K2FeGe3Se8: A New Antiferromagnetic Iron Selenide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2022
_journal_page_last               2028
_journal_paper_doi               10.1021/ic302394e
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'Fe Ge3 K2 Se8'
_chemical_formula_weight         983.50
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 96.04(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.4088(15)
_cell_length_b                   12.268(3)
_cell_length_c                   34.974(7)
_cell_measurement_reflns_used    4875
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.840
_cell_measurement_theta_min      2.861
_cell_volume                     3161.2(12)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  Diamond
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.922
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'Rigaku AFC10 diffractometer'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0905
_diffrn_reflns_av_sigmaI/netI    0.1401
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            13447
_diffrn_reflns_theta_full        23.27
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    25.460
_exptl_absorpt_correction_T_max  0.370
_exptl_absorpt_correction_T_min  0.002
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    4.133
_exptl_crystal_density_meas      ?
_exptl_crystal_description       chip
_exptl_crystal_F_000             3456
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.04
_refine_diff_density_max         4.287
_refine_diff_density_min         -3.520
_refine_diff_density_rms         0.691
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         7476
_refine_ls_number_restraints     337
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1169
_refine_ls_R_factor_gt           0.0799
_refine_ls_shift/su_max          0.080
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0900P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1788
_refine_ls_wR_factor_ref         0.2030
_reflns_number_gt                4413
_reflns_number_total             7476
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302394e_si_001.cif
_cod_data_source_block           final
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' 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 
;
_cod_original_cell_volume        3161.3(11)
_cod_database_code               4333879