Rearrangement of a Ge(II) aryloxide to yield a new Ge(II) oxo-cluster [Ge<sub>6</sub>(μ<sub>3</sub>-O)<sub>4</sub>(μ<sub>2</sub>-OC<sub>6</sub>H<sub>2</sub>-2,4,6-Cy<sub>3</sub>)<sub>4</sub>](NH<sub>3</sub>)<sub>0.5</sub>: main group aryloxides of Ge(II), Sn(II), and Pb(II) [M(OC<sub>6</sub>H<sub>2</sub>-2,4,6-Cy<sub>3</sub>)<sub>2</sub>]<sub>2</sub> (Cy = cyclohexyl).
McLoughlin, Connor P.; Kaseman, Derrick C.; Fettinger, James C.; Power, Philip P.; Dalton transactions (Cambridge, England : 2003)  (2023) –; doi:10.1039/d3dt00906h

data_7713309
_publ_section_title
;
 Rearrangement of a Ge(II) aryloxide to yield a new Ge(II) oxo-cluster
 [Ge<sub>6</sub>(&#x3bc;<sub>3</sub>-O)<sub>4</sub>(&#x3bc;<sub>2</sub>-OC<sub>6</sub>H<sub>2</sub>-2,4,6-Cy<sub>3</sub>)<sub>4</sub>](NH<sub>3</sub>)<sub>0.5</sub>:
 main group aryloxides of Ge(II), Sn(II), and Pb(II)
 [M(OC<sub>6</sub>H<sub>2</sub>-2,4,6-Cy<sub>3</sub>)<sub>2</sub>]<sub>2</sub>
 (Cy = cyclohexyl).
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt00906h
_journal_year                    2023
_chemical_formula_moiety         'C96 H140 O4 Sn2, 2(C7 H8)'
_chemical_formula_sum            'C110 H156 O4 Sn2'
_chemical_formula_weight         1779.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-03-24 deposited with the CCDC.	2023-06-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.6338(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.1851(2)
_cell_length_b                   26.1606(4)
_cell_length_c                   15.8166(3)
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      2.35
_cell_volume                     4804.94(14)
_computing_cell_refinement       'SAINT (8.38a) (Bruker, 2017)'
_computing_data_collection       'Apex3 (2019.1) (Bruker, 2019)'
_computing_data_reduction        'SAINT (8.38a) (Bruker, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution
'SHELXT (Sheldrick, 2015) Acta Cryst., A71, 3-8'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0807
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            37967
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.544
_diffrn_reflns_theta_min         1.557
_exptl_absorpt_coefficient_mu    0.571
_exptl_absorpt_correction_T_max  0.9143
_exptl_absorpt_correction_T_min  0.8565
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2 (Sheldrick, 2016)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.079
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.155(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1036
_refine_ls_number_reflns         21907
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0436
_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^)+(0.0255P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0803
_reflns_Friedel_coverage         0.936
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.977
_reflns_number_gt                17678
_reflns_number_total             21907
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00906h2.cif
_cod_data_source_block           CM61FMI
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7713309
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.830
_shelx_estimated_absorpt_t_max   0.956
_shelx_res_checksum              62843