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_7714607
_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            'C134 H160 Cl2 F4 Ga2 Ge2 N4'
_chemical_formula_weight         2258.17
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/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                 92.735(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   36.693(5)
_cell_length_b                   15.536(2)
_cell_length_c                   20.813(3)
_cell_measurement_reflns_used    9392
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.21
_cell_measurement_theta_min      2.40
_cell_volume                     11851(3)
_computing_cell_refinement       'BRUKER APEX3(v2019.1-0)'
_computing_data_collection       'BRUKER APEX3(v2019.1-0)'
_computing_data_reduction        'BRUKER APEX3(v2019.1-0)'
_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(v2019.1-0)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 KAPPA II (APEX II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/QUEEN'
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            188073
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.507
_diffrn_reflns_theta_min         1.959
_exptl_absorpt_coefficient_mu    1.054
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_description       tablet
_exptl_crystal_F_000             4752
_exptl_crystal_size_max          0.304
_exptl_crystal_size_mid          0.259
_exptl_crystal_size_min          0.105
_refine_diff_density_max         2.901
_refine_diff_density_min         -1.152
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     747
_refine_ls_number_reflns         18092
_refine_ls_number_restraints     597
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0443P)^2^+32.9717P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1147
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14413
_reflns_number_total             18092
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03944g2.cif
_cod_data_source_block           ab_252m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_secondary' value 'diffmap' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7714607--7714609.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7714607
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.740
_shelx_estimated_absorpt_t_max   0.897
_shelx_res_checksum              98427