Crystal structure of tetragadolinium hexaiodide monogermanide, Gd~4~I~6~Ge
Lukachuk, M.; Mattausch, Hj.; Simon, A.; Zeitschrift für Kristallographie - New Crystal Structures 221 (2006) 3–4; doi:

data_8102933
_publ_section_title
;
Crystal structure of tetragadolinium hexaiodide monogermanide, Gd~4~I~6~Ge
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              3
_journal_page_last               4
_journal_volume                  221
_journal_year                    2006
_chemical_formula_sum            'Gd4 Ge I6'
_chemical_formula_weight         1462.99
_chemical_name_common            'tetragadolinium hexaiodide monogermanide'
_chemical_name_systematic
; 
tetragadolinium hexaiodide monogermanide
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.545(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.315(2)
_cell_length_b                   12.1014(14)
_cell_length_c                   13.5305(13)
_cell_measurement_reflns_used    18426
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.13
_cell_volume                     3135.2(6)
_computing_cell_refinement       'IPDS package Stoe, Darmstadt, 1997)'
_computing_data_collection       'IPDS package Stoe, Darmstadt, 1997)'
_computing_data_reduction        'IPDS package Stoe, Darmstadt, 1997)'
_computing_molecular_graphics    'ATOMS [5]'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997) [4]'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997) [4]'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990) [3]'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       '225 exposures, \D(omega) = 0.8'
_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  0.0767
_diffrn_reflns_av_sigmaI/netI    0.0716
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10929
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    30.355
_exptl_absorpt_correction_T_max  0.2888
_exptl_absorpt_correction_T_min  0.1416
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XRED, XSHAPE (Stoe, Darmstadt, 1997)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4848
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.079
_refine_diff_density_min         -2.819
_refine_diff_density_rms         0.482
_refine_ls_extinction_coef       0.0000299(19)
_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   0.973
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         3050
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.1245
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0244P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0935
_reflns_number_gt                1696
_reflns_number_total             3050
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            409864.cff
_cod_data_source_block           gd4i6ge
_cod_original_cell_volume        3135.1(6)
_cod_original_sg_symbol_H-M      C12/c1
_cod_original_formula_sum        'Gd4 I6 Ge'
_cod_database_code               8102933