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_7711853
_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         'C64 H96 Ge2 S2, 0.5(C4 H8 O)'
_chemical_formula_sum            'C66 H100 Ge2 O0.5 S2'
_chemical_formula_weight         1110.75
_chemical_name_systematic        bis(thiophen-2-yl)digermene
_chemical_temperature_decomposition 428.0(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
;
2021-04-13 deposited with the CCDC.	2022-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                103.576(3)
_cell_angle_beta                 105.459(3)
_cell_angle_gamma                95.039(3)
_cell_formula_units_Z            2
_cell_length_a                   11.3963(5)
_cell_length_b                   16.3240(6)
_cell_length_c                   18.0362(7)
_cell_measurement_reflns_used    11079
_cell_measurement_temperature    100
_cell_measurement_theta_max      32.09
_cell_measurement_theta_min      2.08
_cell_volume                     3102.8(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a'
_computing_data_collection       'CrysAlisPro 1.171.39.20a'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a'
_computing_molecular_graphics    SHELXLE
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    SIR2011
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1254
_diffrn_reflns_av_unetI/netI     0.1197
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27050
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         1.911
_exptl_absorpt_coefficient_mu    1.074
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_correction_T_min  0.272
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
 Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_description       plate
_exptl_crystal_F_000             1192
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: THF and pentane'
_exptl_crystal_size_max          0.161
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.061
_refine_diff_density_max         1.666
_refine_diff_density_min         -1.695
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     736
_refine_ls_number_reflns         10696
_refine_ls_number_restraints     187
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0867
_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^)+(0.1432P)^2^+6.6895P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2365
_refine_ls_wR_factor_ref         0.2553
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8017
_reflns_number_total             10696
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03427a2.cif
_cod_data_source_block           2-thienyl
_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 '427-429 (dec.)'. The value was changed to '428.0(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_original_formula_sum        'C66 H100 Ge2 O0.50 S2'
_cod_database_code               7711853
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.846
_shelx_estimated_absorpt_t_max   0.937
_shelx_res_checksum              10904