Cationic dinuclear complexes [M<sub>2</sub>(PCP)<sub>2</sub><i>μ</i>-Cl][GaCl<sub>4</sub>] of the group 10 elements. metallophilic interactions and catalytic dehydrogenation of Me<sub>2</sub>NHBH<sub>3</sub>.
Meyer, Fabio; Puylaert, Pim; Duvinage, Daniel; Hupf, Emanuel; Beckmann, Jens; Chemical communications (Cambridge, England) 60 (2024) 12912–12915; doi:10.1039/d4cc04296d

data_7133841
_publ_section_title
;
 Cationic dinuclear complexes
 [M<sub>2</sub>(PCP)<sub>2</sub><i>&#x3bc;</i>-Cl][GaCl<sub>4</sub>] of
 the group 10 elements. metallophilic interactions and catalytic
 dehydrogenation of Me<sub>2</sub>NHBH<sub>3</sub>.
;
_journal_issue                   88
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              12912
_journal_page_last               12915
_journal_paper_doi               10.1039/d4cc04296d
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'Cl4 Ga, C60 H46 Cl Ni2 P4'
_chemical_formula_sum            'C60 H46 Cl5 Ga Ni2 P4'
_chemical_formula_weight         1255.24
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-12-20
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-09-15 deposited with the CCDC.	2024-10-08 downloaded from the CCDC.
;
_cell_angle_alpha                100.633(5)
_cell_angle_beta                 98.985(6)
_cell_angle_gamma                111.337(5)
_cell_formula_units_Z            2
_cell_length_a                   14.839(3)
_cell_length_b                   15.097(2)
_cell_length_c                   15.823(3)
_cell_measurement_reflns_used    9531
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.37
_cell_measurement_theta_min      2.26
_cell_volume                     3147.0(10)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX3 V2019.1-01 (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            43161
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.145
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.366
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1472 before and 0.0715 after correction.
The Ratio of minimum to maximum transmission is 0.8374.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_description       block
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         12839
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0373
_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^)+(0.0293P)^2^+2.3274P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0879
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10240
_reflns_number_total             12839
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc04296d2.cif
_cod_data_source_block           meyerf210608_0m
_cod_depositor_comments
'Adding full bibliography for 7133840--7133844.cif.'
_cod_original_cell_volume        3146.9(8)
_cod_database_code               7133841
_shelx_shelxl_version_number     2016/4
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: Cl4(0.75) Cl5(0.75) Cl6(0.25) Cl9(0.25)
3.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C94(H94), C93(H93), C13(H13), C75(H75), C95(H95), C71(H71),
 C91(H91), C51(H51), C62(H62), C12(H12), C72(H72), C41(H41), C105(H105),
 C101(H101), C64(H64), C74(H74), C92(H92), C013(H013), C102(H102), C42(H42),
 C43(H43), C63(H63), C54(H54), C44(H44), C55(H55), C104(H104), C103(H103),
 C53(H53), C52(H52), C73(H73), C4(H4), C81(H81), C1(H1), C7(H7), C3(H3),
 C21(H21), C25(H25), C22(H22), C24(H24), C23(H23), C32(H32), C34(H34), C33(H33),
  C35(H35), C31(H31)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              67545
_shelx_hkl_checksum              89607
_shelx_fab_checksum              61699
_olex2_submission_special_instructions 'No special instructions were received'