Air and water stable germacarbonyl compounds
Mahawar, Pritam; Shukla, Pratima; Chandra Joshi, Prakash; Singh, Dharmendra; Kumar, Hemant; Mukherjee, Goutam; Nagendran, Selvarajan; Chemical Science 13 (2022) 12382–12388; doi:10.1039/D2SC01869A

data_1567680
_publ_section_title
;
 Air and water stable germacarbonyl compounds
;
_journal_issue                   42
_journal_name_full               'Chemical Science'
_journal_page_first              12382
_journal_page_last               12388
_journal_paper_doi               10.1039/D2SC01869A
_journal_volume                  13
_journal_year                    2022
_chemical_formula_moiety         'C39 H36 Ge N2 Se'
_chemical_formula_sum            'C39 H36 Ge N2 Se'
_chemical_formula_weight         684.27
_chemical_name_systematic        DPMGe(Se)Ph
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-10-21 deposited with the CCDC.	2022-09-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.6170(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.0415(3)
_cell_length_b                   21.2170(8)
_cell_length_c                   19.7259(7)
_cell_measurement_reflns_used    9779
_cell_measurement_temperature    302(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.30
_cell_volume                     3318.3(2)
_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-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      302(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.0562
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            171357
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.294
_diffrn_reflns_theta_min         2.187
_exptl_absorpt_coefficient_mu    2.049
_exptl_absorpt_correction_T_max  0.782
_exptl_absorpt_correction_T_min  0.649
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         8235
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0362P)^2^+0.8698P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0708
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7011
_reflns_number_total             8248
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc01869a2.cif
_cod_data_source_block           PM190_0m_a
_cod_depositor_comments
'Adding full bibliography for 1567676--1567686.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1567680
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              6469
_shelx_hkl_checksum              11319