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_7711851
_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         'C86 H116 Ge2'
_chemical_formula_sum            'C86 H116 Ge2'
_chemical_formula_weight         1294.96
_chemical_name_systematic        bis(9,9-dimethyl-2-fluorenyl)digermene
_chemical_temperature_decomposition 435.0(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                82.149(3)
_cell_angle_beta                 78.332(3)
_cell_angle_gamma                86.759(2)
_cell_formula_units_Z            1
_cell_length_a                   10.9234(3)
_cell_length_b                   11.2224(3)
_cell_length_c                   15.1362(5)
_cell_measurement_reflns_used    7983
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.80
_cell_measurement_theta_min      1.91
_cell_volume                     1799.32(9)
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics    shelxle
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0997
_diffrn_reflns_av_unetI/netI     0.1556
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            43348
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.104
_diffrn_reflns_theta_min         1.905
_exptl_absorpt_coefficient_mu    0.879
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.867
_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            orange
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             696
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane and HMDSO'
_exptl_crystal_size_max          0.082
_exptl_crystal_size_mid          0.061
_exptl_crystal_size_min          0.049
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         11459
_refine_ls_number_restraints     565
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.1512
_refine_ls_R_factor_gt           0.0627
_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^)+(0.0604P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1205
_refine_ls_wR_factor_ref         0.1411
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6173
_reflns_number_total             11459
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03427a2.cif
_cod_data_source_block           xcalibur
_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 '434-436 (dec.)'. The value was changed to '435.0(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               7711851
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.931
_shelx_estimated_absorpt_t_max   0.958
_shelx_res_checksum              2167