Unsymmetrical NCN-pincer mononuclear and dinuclear nickel(ii) complexes of N-heterocyclic carbene (NHC): synthesis, structure and catalysis for Suzuki-Miyaura cross-coupling.
Gu, Shaojin; Du, Jiehao; Huang, Jingjing; Guo, Yun; Yang, Ling; Xu, Weilin; Chen, Wanzhi; Dalton transactions (Cambridge, England : 2003) 46 (2017) 586–594; doi:10.1039/c6dt03944h

data_7041383
_publ_section_title
;
 Unsymmetrical NCN-pincer mononuclear and dinuclear nickel(ii) complexes
 of N-heterocyclic carbene (NHC): synthesis, structure and catalysis for
 Suzuki-Miyaura cross-coupling.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              586
_journal_page_last               594
_journal_paper_doi               10.1039/c6dt03944h
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C44 H37 F12 N15 Ni P2'
_chemical_formula_weight         1124.54
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-09-12 deposited with the CCDC.
2016-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                89.022(4)
_cell_angle_beta                 75.221(4)
_cell_angle_gamma                81.746(4)
_cell_formula_units_Z            2
_cell_length_a                   12.6109(6)
_cell_length_b                   12.8032(6)
_cell_length_c                   15.6696(8)
_cell_measurement_reflns_used    4478
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.22
_cell_volume                     2420.5(2)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15107
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    0.564
_exptl_absorpt_correction_T_max  0.8400
_exptl_absorpt_correction_T_min  0.7853
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.32
_refine_diff_density_max         1.461
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     668
_refine_ls_number_reflns         8498
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0699
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1158P)^2^+3.0598P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1863
_refine_ls_wR_factor_ref         0.2139
_reflns_number_gt                6232
_reflns_number_total             8498
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt03944h2.cif
_cod_data_source_block           130516_130405
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7041379--7041385.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7041383