Zero-valent ML<sub>2</sub> complexes of group 10 metals supported by terphenyl phosphanes.
Martín, M Trinidad; Marín, Mario; Rama, Raquel J.; Álvarez, Eleuterio; Maya, Celia; Molina, Francisco; Nicasio, M. Carmen; Chemical communications (Cambridge, England) 57 (2021) 3083–3086; doi:10.1039/d1cc00676b

data_7127984
_publ_section_title
;
 Zero-valent ML<sub>2</sub> complexes of group 10 metals supported by
 terphenyl phosphanes.
;
_journal_issue                   25
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3083
_journal_page_last               3086
_journal_paper_doi               10.1039/d1cc00676b
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C72 H102 Ni P2'
_chemical_formula_sum            'C72 H102 Ni P2'
_chemical_formula_weight         1088.18
_space_group_crystal_system      orthorhombic
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_space_group_name_Hall           'I 2 -2c'
_space_group_name_H-M_alt        'I b a 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-02-02 deposited with the CCDC.	2021-02-23 downloaded from the CCDC.
;
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_cell_volume                     7289.8(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
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;
 Bruker-Nonius X8kappa APEX II CCD area detector
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_unetI/netI     0.0390
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
program SADABS, Bruker (2001).
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    0.992
_exptl_crystal_description       needle
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
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_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5011
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_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0885P)^2^+2.7407P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1326
_refine_ls_wR_factor_ref         0.1384
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_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                4316
_reflns_number_total             5011
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc00676b2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7127982--7127986.cif.'
_cod_database_code               7127984
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.919
_shelx_estimated_absorpt_t_max   0.966
_shelx_res_checksum              69517
_shelx_hkl_checksum              6302
_shelx_fab_checksum              83003