Monomeric nickel hydroxide stabilized by a sterically demanding phosphorus-nitrogen PN<sup>3</sup>P-pincer ligand: synthesis, reactivity and catalysis.
Yao, Changguang; Chakraborty, Priyanka; Aresu, Emanuele; Li, Huaifeng; Guan, Chao; Zhou, Chunhui; Liang, Lan-Chang; Huang, Kuo-Wei; Dalton transactions (Cambridge, England : 2003) 47 (2018) 16057–16065; doi:10.1039/c8dt03403f

data_7047579
_publ_section_title
;
 Monomeric nickel hydroxide stabilized by a sterically demanding
 phosphorus-nitrogen PN<sup>3</sup>P-pincer ligand: synthesis, reactivity
 and catalysis.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16057
_journal_page_last               16065
_journal_paper_doi               10.1039/c8dt03403f
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C36 H62 N4 Ni O2 P2'
_chemical_formula_weight         703.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-09-11 deposited with the CCDC.
2018-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.214(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.937(4)
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_cell_length_c                   15.984(6)
_cell_measurement_reflns_used    9697
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      38.21
_cell_measurement_theta_min      2.73
_cell_volume                     1920.5(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0834
_diffrn_reflns_av_unetI/netI     0.1009
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
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_diffrn_reflns_number            67266
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         40.494
_diffrn_reflns_theta_min         2.732
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_description       Block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_transmission_factor_max   0.912
_exptl_transmission_factor_min   0.885
_refine_diff_density_max         0.902
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details
;
 Flack x determined using 6937 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.148(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.878
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         24054
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.878
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0598
_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^)+(0.1000P)^2^+0.3000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1529
_refine_ls_wR_factor_ref         0.1690
_reflns_Friedel_coverage         0.911
_reflns_Friedel_fraction_full    0.958
_reflns_Friedel_fraction_max     0.969
_reflns_number_gt                18577
_reflns_number_total             24054
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03403f2.cif
_cod_data_source_block           ycg-66_a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 7047574--7047579.cif.
;
_cod_original_cell_volume        1920.6(13)
_cod_database_code               7047579
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.885
_shelx_estimated_absorpt_t_max   0.912
_shelx_res_checksum              16636