Temperature-dependent crystal structure refinement and ^57^Fe Mössbauer spectroscopy of Cu~2~Fe~2~Ge~4~O~13~
Redhammer, Günther J.; Acta Crystallographica Section B 63 (2007) 4–16; doi:10.1107/S0108768106051652

data_2102755
_publ_section_title
;
 Temperature-dependent crystal structure refinement and ^57^Fe
 M\"ossbauer spectroscopy of Cu~2~Fe~2~Ge~4~O~13~
;
_journal_coeditor_code           WS5044
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              4
_journal_page_last               16
_journal_paper_doi               10.1107/S0108768106051652
_journal_volume                  63
_journal_year                    2007
_chemical_formula_moiety         'Cu2 Fe2 Ge4 O13'
_chemical_formula_sum            'Cu2 Fe2 Ge4 O13'
_chemical_formula_weight         737.14
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 96.326(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.1165(8)
_cell_length_b                   8.5535(7)
_cell_length_c                   4.8974(5)
_cell_measurement_temperature    903(2)
_cell_volume                     504.47(7)
_computing_cell_refinement       'STOE X-Area (Stoe & Cie, 2002)'
_computing_data_collection       'STOE X-Area (Stoe & Cie, 2002)'
_computing_data_reduction        'Stoe X-Area (Stoe & Cie, 2002)'
_computing_molecular_graphics    'Diamond 3.0 Bradenburg & Berndt 1999)'
_computing_publication_material  'Wingx 1.70.00 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.9
_diffrn_measured_fraction_theta_max 0.9
_diffrn_measurement_device       one-circle-diffractometer
_diffrn_measurement_device_type  'STOE IPDS-I'
_diffrn_measurement_method       'rotation method, \f'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1274
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            4491
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         2.92
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    18.745
_exptl_absorpt_correction_T_max  0.25
_exptl_absorpt_correction_T_min  0.12
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'via equivalents using Stoe X-SHAPE and X-RED (Stoe & Cie 1996)'
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    4.853
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.74
_refine_diff_density_min         -1.925
_refine_ls_extinction_coef       0.055(3)
_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   0.965
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1155
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0648P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1359
_reflns_number_gt                699
_reflns_number_total             1155
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ws5044.cif
_cod_data_source_block           cf9_750
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2102755