Reactivity of low-valent nickel carbonyl species supported by acridane based PNP ligands towards iodoalkanes.
Park, Sanha; Seo, Mi Sook; Kim, Mingi; Lee, Kang Mun; Graham, Peter M.; Lee, Yunho; Dalton transactions (Cambridge, England : 2003) 53 (2024) 10120–10125; doi:10.1039/d4dt01022a

data_7716199
_publ_section_title
;
 Reactivity of low-valent nickel carbonyl species supported by acridane
 based PNP ligands towards iodoalkanes.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10120
_journal_page_last               10125
_journal_paper_doi               10.1039/d4dt01022a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C40 H48 N Ni O P2, C16 H32 Na O8'
_chemical_formula_sum            'C56 H80 N Na Ni O9 P2'
_chemical_formula_weight         1054.85
_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
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2023-12-28 deposited with the CCDC.	2024-05-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.543(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.1142(9)
_cell_length_b                   20.8043(10)
_cell_length_c                   20.6341(11)
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.95
_cell_measurement_theta_min      2.48
_cell_volume                     6872.4(6)
_computing_cell_refinement       'Bruker APEX5'
_computing_data_collection       'Bruker APEX5'
_computing_data_reduction        'Bruker APEX5'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'PHOTON II 14'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1364
_diffrn_reflns_av_unetI/netI     0.0975
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            77600
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.049
_diffrn_reflns_theta_min         2.439
_diffrn_source                   'IuS 3.0 Microfocus'
_exptl_absorpt_coefficient_mu    0.379
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.020
_exptl_crystal_description       plate
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.161
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.056
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     950
_refine_ls_number_reflns         13509
_refine_ls_number_restraints     1750
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1394
_refine_ls_R_factor_gt           0.0762
_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^)+(0.0870P)^2^+2.2119P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1683
_refine_ls_wR_factor_ref         0.1947
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7496
_reflns_number_total             13509
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01022a2.cif
_cod_data_source_block           PSH133_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

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

 Adding full bibliography for 7716197--7716200.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7716199
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.941
_shelx_estimated_absorpt_t_max   0.979
_shelx_res_checksum              2210
_shelx_fab_checksum              96189