Ge<sub>12</sub>{Fe(CO)<sub>3</sub>}<sub>8</sub>(μ-I)<sub>4</sub>: a germanium-iron cluster with Ge<sub>4</sub>, Ge<sub>2</sub> and Ge units.
Wolf, Silke; Klopper, Wim; Feldmann, Claus; Chemical communications (Cambridge, England) 54 (2018) 1217–1220; doi:10.1039/c7cc08091c

data_7121126
_publ_section_title
;
 Ge<sub>12</sub>{Fe(CO)<sub>3</sub>}<sub>8</sub>(\m-I)<sub>4</sub>: a
 germanium-iron cluster with Ge<sub>4</sub>, Ge<sub>2</sub> and Ge units.
;
_journal_issue                   10
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1217
_journal_page_last               1220
_journal_paper_doi               10.1039/c7cc08091c
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C24 Fe8 Ge12 I4 O24'
_chemical_formula_weight         2497.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 110.483(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.8483(4)
_cell_length_b                   18.5480(7)
_cell_length_c                   12.1901(4)
_cell_measurement_reflns_used    25416
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      59.53
_cell_measurement_theta_min      2.29
_cell_volume                     2509.55(16)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'image plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1190
_diffrn_reflns_av_unetI/netI     0.0771
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25060
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.648
_diffrn_reflns_theta_min         2.063
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    11.831
_exptl_absorpt_correction_T_max  0.3970
_exptl_absorpt_correction_T_min  0.2022
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'(X-RED, Data Reduction Program, Version 1.14, Stoe & Cie GmbH, Darmstadt 1999.; X-SHAPE, Crystal Optimisation for Numerical Absorption Correction, Version 1.06, Stoe & Cie GmbH, Darmstadt 1999.)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2280
_exptl_crystal_size_max          0.502
_exptl_crystal_size_mid          0.471
_exptl_crystal_size_min          0.436
_refine_diff_density_max         1.087
_refine_diff_density_min         -1.039
_refine_diff_density_rms         0.250
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         6774
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0159P)^2^+20.0658P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0936
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4459
_reflns_number_total             6774
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc08091c3.cif
_cod_data_source_block           Ge12I8{Fe(CO)3}8
_cod_depositor_comments          'Adding full bibliography for 7121126.cif.'
_cod_database_code               7121126
_shelxl_version_number           2013-2
_shelx_res_checksum              39773
_shelx_hkl_checksum              18723