(thf)<sub>2</sub>Ln(Ge<sub>9</sub>{Si(SiMe<sub>3</sub>)<sub>3</sub>}<sub>3</sub>)<sub>2</sub> (Ln = Eu, Sm): the first coordination of metalloid germanium clusters to lanthanides.
Klementyeva, Svetlana V.; Schrenk, Claudio; Zhang, Minghui; Khusniyarov, Marat M.; Schnepf, Andreas; Chemical communications (Cambridge, England) 57 (2021) 4730–4733; doi:10.1039/d1cc01151k

data_7128124
_publ_section_title
;
 (thf)<sub>2</sub>Ln(Ge<sub>9</sub>{Si(SiMe<sub>3</sub>)<sub>3</sub>}<sub>3</sub>)<sub>2</sub>
 (Ln = Eu, Sm): the first coordination of metalloid germanium clusters to
 lanthanides.
;
_journal_issue                   38
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4730
_journal_page_last               4733
_journal_paper_doi               10.1039/d1cc01151k
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C62 H178 Eu Ge18 O2 Si24'
_chemical_formula_sum            'C62 H178 Eu Ge18 O2 Si24'
_chemical_formula_weight         3088.77
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-05-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-12-10 deposited with the CCDC.	2021-04-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.419(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.778(3)
_cell_length_b                   24.085(3)
_cell_length_c                   29.746(4)
_cell_measurement_reflns_used    6870
_cell_measurement_temperature    150
_cell_measurement_theta_max      21.120
_cell_measurement_theta_min      2.212
_cell_volume                     15086(3)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1267
_diffrn_reflns_av_unetI/netI     0.1341
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            84484
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.500
_diffrn_reflns_theta_max         24.500
_diffrn_reflns_theta_min         1.659
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    4.152
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1556 before and 0.0616 after correction. The Ratio of minimum to maximum transmission is 0.6384. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_description       needle
_exptl_crystal_F_000             6164
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: thf, hexane'
_exptl_crystal_size_max          0.388
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.077
_refine_diff_density_max         1.128
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1018
_refine_ls_number_reflns         25095
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1435
_refine_ls_R_factor_gt           0.0602
_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^)+(0.0764P)^2^+7.1505P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1345
_refine_ls_wR_factor_ref         0.1789
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12963
_reflns_number_total             25095
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc01151k2.cif
_cod_data_source_block           6_sq
_cod_depositor_comments
'Adding full bibliography for 7128123--7128124.cif.'
_cod_original_cell_volume        15085(3)
_cod_database_code               7128124
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C702(H70G,H70H), C703(H70A,H70B), C704(H70E,H70F), C705(H70C,H70D), C707(H70M,
 H70N), C708(H70K,H70L), C709(H70I,H70J), C710(H71A,H71B)
2.b Idealised Me refined as rotating group:
 C111(H11A,H11B,H11C), C112(H11D,H11E,H11F), C113(H11G,H11H,H11I), C121(H12A,
 H12B,H12C), C122(H12F,H12D,H12E), C123(H12G,H12H,H12I), C131(H13B,H13A,H13C),
 C132(H13D,H13E,H13F), C133(H13G,H13H,H13I), C211(H21C,H21A,H21B), C212(H21D,
 H21E,H21F), C213(H21I,H21G,H21H), C221(H22A,H22B,H22C), C222(H22D,H22E,H22F),
 C223(H22G,H22H,H22I), C231(H23A,H23B,H23C), C232(H23E,H23D,H23F), C233(H23G,
 H23H,H23I), C311(H31A,H31B,H31C), C312(H31D,H31E,H31F), C313(H31I,H31G,H31H),
 C321(H32A,H32B,H32C), C322(H32D,H32E,H32F), C323(H32G,H32H,H32I), C331(H33A,
 H33B,H33C), C332(H33F,H33D,H33E), C333(H33I,H33G,H33H), C411(H41C,H41A,H41B),
 C412(H41D,H41E,H41F), C413(H41I,H41G,H41H), C421(H42A,H42B,H42C), C422(H42D,
 H42E,H42F), C423(H42G,H42H,H42I), C431(H43C,H43A,H43B), C432(H43D,H43E,H43F),
 C433(H43G,H43H,H43I), C511(H51B,H51A,H51C), C512(H51D,H51E,H51F), C513(H51G,
 H51H,H51I), C521(H52C,H52A,H52B), C522(H52D,H52E,H52F), C523(H52I,H52G,H52H),
 C531(H53A,H53B,H53C), C532(H53D,H53E,H53F), C533(H53G,H53H,H53I), C611(H61A,
 H61B,H61C), C612(H61D,H61E,H61F), C613(H61G,H61H,H61I), C621(H62A,H62B,H62C),
 C622(H62D,H62E,H62F), C623(H62H,H62G,H62I), C631(H63A,H63B,H63C), C632(H63D,
 H63E,H63F), C633(H63G,H63H,H63I)
;
_shelx_res_checksum              76915
_shelx_fab_checksum              55798
_olex2_submission_special_instructions 'No special instructions were received'