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_7041381
_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            'C18 H16 Cl F6 N7.5 Ni P'
_chemical_formula_weight         576.51
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                90.00
_cell_angle_beta                 93.582(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.5120(8)
_cell_length_b                   9.4393(3)
_cell_length_c                   34.1126(19)
_cell_measurement_reflns_used    4230
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.9570
_cell_measurement_theta_min      3.0710
_cell_volume                     4663.7(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_av_sigmaI/netI    0.0566
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            29345
_diffrn_reflns_theta_full        67.25
_diffrn_reflns_theta_max         67.25
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    3.567
_exptl_absorpt_correction_T_max  0.6742
_exptl_absorpt_correction_T_min  0.6542
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2324
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.813
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.256
_refine_ls_extinction_method     multi-scan
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         8374
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1204
_refine_ls_R_factor_gt           0.0746
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1299P)^2^+2.9735P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2072
_refine_ls_wR_factor_ref         0.2530
_reflns_number_gt                4995
_reflns_number_total             8374
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt03944h2.cif
_cod_data_source_block           exp_4742
_cod_depositor_comments
;
Adding full bibliography for 7041379--7041385.cif.

2017-10-30
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C36 H32 Cl2 F12 N15 Ni2 P2'
_cod_original_formula_weight         1153.03
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7041381