Multiple ethylene activation by heteroleptic L(Cl)Ga-substituted germylenes.
Bücker, Anna; Wölper, Christoph; Siera, Hannah; Haberhauer, Gebhard; Schulz, Stephan; Dalton transactions (Cambridge, England : 2003) 53 (2024) 640–646; doi:10.1039/d3dt03944g

data_7714608
_publ_section_title
;
 Multiple ethylene activation by heteroleptic L(Cl)Ga-substituted
 germylenes.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              640
_journal_page_last               646
_journal_paper_doi               10.1039/d3dt03944g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C104 H170 Cl2 Ga2 Ge2 N6 Si2'
_chemical_formula_weight         1916.15
_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-2017/1
_audit_update_record
;
2023-03-22 deposited with the CCDC.	2023-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.082(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.3921(14)
_cell_length_b                   14.6446(7)
_cell_length_c                   29.8421(15)
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.62
_cell_measurement_theta_min      3.49
_cell_volume                     11012.7(10)
_computing_cell_refinement       'Bruker APEX3(v2017.3-0)'
_computing_data_collection       'Bruker APEX3(v2017.3-0)'
_computing_data_reduction        'Bruker APEX3(v2017.3-0)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'Bruker APEX3(v2017.3-0)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture (Photon II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/Queen'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0865
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            617598
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         80.083
_diffrn_reflns_theta_min         3.002
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_exptl_absorpt_coefficient_mu    2.168
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_description       block
_exptl_crystal_F_000             4096
_exptl_crystal_size_max          0.252
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.138
_refine_diff_density_max         1.132
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1054
_refine_ls_number_reflns         23964
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0426
_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^)+(0.0389P)^2^+14.6458P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1056
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21947
_reflns_number_total             23964
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03944g2.cif
_cod_data_source_block           ab279m_sq
_cod_depositor_comments
'Adding full bibliography for 7714607--7714609.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7714608
_publ_section_acknowledgement
;
We thank Dr. Alexander Gelhaar for the collection of the diffraction data
;
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.611
_shelx_estimated_absorpt_t_max   0.754
_shelx_res_checksum              15876
_shelx_fab_checksum              10897