Diverse catalytic reactivity of a dearomatized PN<sup>3</sup>P*-nickel hydride pincer complex towards CO<sub>2</sub> reduction.
Li, Huaifeng; Gonçalves, Théo P; Zhao, Qianyi; Gong, Dirong; Lai, Zhiping; Wang, Zhixiang; Zheng, Junrong; Huang, Kuo-Wei; Chemical communications (Cambridge, England) 54 (2018) 11395–11398; doi:10.1039/c8cc05948a

data_7122201
_publ_section_title
;
 Diverse catalytic reactivity of a dearomatized PN<sup>3</sup>P*-nickel
 hydride pincer complex towards CO<sub>2</sub> reduction.
;
_journal_issue                   81
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11395
_journal_page_last               11398
_journal_paper_doi               10.1039/c8cc05948a
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C25 H41 N3 Ni P2'
_chemical_formula_weight         504.26
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-08-27 deposited with the CCDC.
2018-08-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   20.386(4)
_cell_length_b                   20.386(4)
_cell_length_c                   24.639(5)
_cell_measurement_reflns_used    9586
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      33.61
_cell_measurement_theta_min      3.11
_cell_volume                     10240(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0125
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            306993
_diffrn_reflns_theta_full        33.98
_diffrn_reflns_theta_max         33.98
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    0.900
_exptl_absorpt_correction_T_max  0.8996
_exptl_absorpt_correction_T_min  0.8693
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4320
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         10043
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0224
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0261P)^2^+7.5152P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0592
_refine_ls_wR_factor_ref         0.0606
_reflns_number_gt                9401
_reflns_number_total             10043
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8cc05948a2.cif
_cod_data_source_block           88
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7122200--7122202.cif.
;
_cod_original_cell_volume        10240(3)
_cod_original_sg_symbol_H-M      'I4(1)/a  '
_cod_database_code               7122201