Dual-Photofunctional Organogermanium Compound Based on Donor–Acceptor–Donor Architecture
Nyga, Aleksandra; Kaihara, Takahito; Hosono, Takumi; Sipala, Massimiliano; Stachelek, Partycja; Tonai, Norimitsu; Minakata, Satoshi; de Sousa, Leonardo E.; de Silva, Piotr; Data, Przemyslaw; Takeda, Youhei; Chemical Communications  (2022) –; doi:10.1039/D2CC01568D

data_7129998
_publ_section_title
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 Dual-Photofunctional Organogermanium Compound Based on
 Donor--Acceptor--Donor Architecture
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_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC01568D
_journal_year                    2022
_chemical_formula_moiety         'C24 H19 Ge N'
_chemical_formula_sum            'C24 H19 Ge N'
_chemical_formula_weight         394.01
_chemical_name_systematic
10,10-diphenyl-5,10-dihydrodibenzo[b,e][1,4]azagermine
_chemical_temperature_decomposition 472
_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_update_record
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2022-04-06 deposited with the CCDC.	2022-04-20 downloaded from the CCDC.
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_cell_angle_alpha                90.0000
_cell_angle_beta                 92.5617(10)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   10.89970(13)
_cell_length_b                   8.57542(10)
_cell_length_c                   20.1183(2)
_cell_measurement_reflns_used    7411
_cell_measurement_temperature    213
_cell_measurement_theta_max      74.16
_cell_measurement_theta_min      4.40
_cell_volume                     1878.57(4)
_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    'CrystalStructure 4.2.5'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_structure_refinement  'SHELXL Version 2018/1 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      213
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9935
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         74.442
_diffrn_reflns_theta_min         4.060
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.242
_exptl_absorpt_correction_T_max  0.799
_exptl_absorpt_correction_T_min  0.620
_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            'pale yellow'
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             808.00
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: chloroform/n-hexane'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.51
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3720
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0573P)^2^+0.3898P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.0932
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3439
_reflns_number_total             3720
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            d2cc01568d5.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 '472
(dec.)'. The value '472 (dec.)' was changed to '472'.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7129998
_shelx_res_checksum              16228