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_7711852
_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         'C72 H100 Ge2 O0.43 S4'
_chemical_formula_sum            'C72 H100 Ge2 O0.43 S4'
_chemical_formula_weight         1245.85
_chemical_name_systematic        bis(2,2'-bithiophen-5-yl)digermene
_chemical_temperature_decomposition 438.0(10)
_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     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                90
_cell_angle_beta                 91.415(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.2966(2)
_cell_length_b                   27.7798(6)
_cell_length_c                   10.3380(2)
_cell_measurement_reflns_used    22617
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.45
_cell_measurement_theta_min      2.45
_cell_volume                     3243.25(11)
_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 0.999
_diffrn_measured_fraction_theta_max 0.944
_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  0.0530
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            78615
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.087
_diffrn_reflns_theta_min         1.947
_diffrn_source                   'X-ray tube'
_exptl_absorpt_coefficient_mu    1.097
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.667
_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            red
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_description       needle
_exptl_crystal_F_000             1327
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane and HMDSO'
_exptl_crystal_size_max          0.182
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.079
_refine_diff_density_max         0.923
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         10719
_refine_ls_number_restraints     182
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0644
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0399P)^2^+5.7967P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1506
_refine_ls_wR_factor_ref         0.1612
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7693
_reflns_number_total             10719
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03427a2.cif
_cod_data_source_block           digermene
_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 '437-439 (dec.)'. The value was changed to '438.0(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_sg_symbol_H-M      'P 21/c'
_cod_database_code               7711852
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.825
_shelx_estimated_absorpt_t_max   0.918
_shelx_res_checksum              30939