A series of (<i>E</i>)-1,2-diaryldigermenes incorporating bulky Eind groups: structural characteristics and absorption properties.
Yagura, Shogo; Hayakawa, Naoki; Kuroda, Airi; Ota, Kei; Tanishita, Rhota; Urasaki, Genya; Nakahodo, Tsukasa; Nakai, Hidetaka; Hoshino, Manabu; Hashizume, Daisuke; Matsuo, Tsukasa; Dalton transactions (Cambridge, England : 2003)  (2022) –; doi:10.1039/d2dt03427a

data_7711850
_publ_section_title
;
 A series of (<i>E</i>)-1,2-diaryldigermenes incorporating bulky Eind
 groups: structural characteristics and absorption properties.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d2dt03427a
_journal_year                    2022
_chemical_formula_moiety         'C68 H100 Ge2'
_chemical_formula_sum            'C68 H100 Ge2'
_chemical_formula_weight         1062.65
_chemical_name_systematic        diphenyldigermene
_chemical_temperature_decomposition 489.0(10)
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
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2021-04-13 deposited with the CCDC.	2022-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                108.141(7)
_cell_angle_beta                 100.768(7)
_cell_angle_gamma                98.913(9)
_cell_formula_units_Z            1
_cell_length_a                   9.7901(13)
_cell_length_b                   10.5043(12)
_cell_length_c                   16.1645(17)
_cell_measurement_reflns_used    4954
_cell_measurement_temperature    200
_cell_measurement_theta_max      32.3589
_cell_measurement_theta_min      2.6537
_cell_volume                     1510.9(3)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    SHELXLE
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    SIR-2004
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku AFC-8 with Saturn70 CCD'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            38970
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.055
_diffrn_reflns_theta_min         2.654
_diffrn_source                   'Fine-focus rotating anode'
_exptl_absorpt_coefficient_mu    1.033
_exptl_absorpt_correction_T_max  0.9501
_exptl_absorpt_correction_T_min  0.9059
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   Numabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_description       prism
_exptl_crystal_F_000             572
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THF'
_exptl_crystal_size_max          0.098
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.068
_refine_diff_density_max         0.934
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         8831
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0569
_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^)+(0.0665P)^2^+0.7359P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1366
_refine_ls_wR_factor_ref         0.1467
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7259
_reflns_number_total             8831
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03427a2.cif
_cod_data_source_block           Eind-Ph-Ge-Ge-Ph-Eind-200K
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_chemical_melting_point' was changed to
'_chemical_temperature_decomposition' since the value had been given
as '488-490 (dec.)'. The value was changed to '489.0(10)' -- the
average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7711850
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.906
_shelx_estimated_absorpt_t_max   0.933
_shelx_res_checksum              399