A Series of Isopropyl-Substituted Oligogermanes Pri3Ge(GePh2)nGePri3(n= 0–3) Featuring a Luminescent and Dichroic Pentagermane Pri3Ge(GePh2)3GePri3
Komanduri, Sangeetha P.; Shumaker, F. Alexander; Roewe, Kimberly D.; Wolf, Melanie; Uhlig, Frank; Moore, Curtis E.; Rheingold, Arnold L.; Weinert, Charles S.; Organometallics 35 (2016) 3240–; doi:10.1021/acs.organomet.6b00596

data_4086742
_publ_section_title
;
 A Series of Isopropyl-Substituted Oligogermanes Pri3Ge(GePh2)nGePri3(n=
 0--3) Featuring a Luminescent and Dichroic Pentagermane
 Pri3Ge(GePh2)3GePri3
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              3240
_journal_paper_doi               10.1021/acs.organomet.6b00596
_journal_volume                  35
_journal_year                    2016
_chemical_formula_sum            'C36 H32 Ge3'
_chemical_formula_weight         682.38
_chemical_name_common            SK-218
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                89.045(2)
_cell_angle_beta                 83.682(2)
_cell_angle_gamma                85.038(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6058(6)
_cell_length_b                   10.9421(6)
_cell_length_c                   14.6843(9)
_cell_measurement_reflns_used    6427
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.32
_cell_volume                     1528.27(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_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  0.0380
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23524
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.334
_diffrn_reflns_theta_min         2.425
_exptl_absorpt_coefficient_mu    2.954
_exptl_absorpt_correction_T_max  0.777
_exptl_absorpt_correction_T_min  0.555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_description       flake
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         7605
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0302
_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^)+(0.0263P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0577
_refine_ls_wR_factor_ref         0.0629
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5961
_reflns_number_total             7605
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om6b00596_si_002.cif
_cod_data_source_block           Compound_6
_cod_database_code               4086742
_shelx_estimated_absorpt_t_min   0.563
_shelx_estimated_absorpt_t_max   0.757