Air-Stable Triazine-Based Ni(II) PNP Pincer Complexes As Catalysts for the Suzuki-Miyaura Cross-Coupling.
Mastalir, Matthias; Stöger, Berthold; Pittenauer, Ernst; Allmaier, Günter; Kirchner, Karl; Organic letters 18 (2016) 3186–3189; doi:10.1021/acs.orglett.6b01398

data_1543782
_publ_section_title
;
 Air-Stable Triazine-Based Ni(II) PNP Pincer Complexes As Catalysts for
 the Suzuki-Miyaura Cross-Coupling.
;
_journal_issue                   13
_journal_name_full               'Organic letters'
_journal_page_first              3186
_journal_page_last               3189
_journal_paper_doi               10.1021/acs.orglett.6b01398
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C20 H40 Cl N5 Ni O2 P2'
_chemical_formula_weight         538.7
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           'Jana2006 Version : 25/10/2015'
_cell_angle_alpha                90
_cell_angle_beta                 113.927(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.951(4)
_cell_length_b                   14.649(4)
_cell_length_c                   22.079(5)
_cell_measurement_reflns_used    9801
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.81
_cell_measurement_theta_min      2.35
_cell_volume                     5307(2)
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_measurement_method       '\w- and \f-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.064
_diffrn_reflns_av_unetI/netI     0.042
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            84238
_diffrn_reflns_theta_full        28.38
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.978
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'translucent yellow'
_exptl_crystal_density_diffrn    1.3483
_exptl_crystal_description       plate
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.66
_refine_diff_density_min         -0.99
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.00
_refine_ls_goodness_of_fit_ref   1.81
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    312
_refine_ls_number_parameters     568
_refine_ls_number_reflns         13463
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.0448
_refine_ls_shift/su_mean         0.0038
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0004F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0680
_reflns_number_gt                10593
_reflns_number_total             13463
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ol6b01398_si_001.cif
_cod_data_source_block           3_PNP_NiCl_deprotonated
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/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 
;
_cod_original_sg_symbol_Hall     '-P 2yabc'
_cod_original_formula_sum        'C20 H40 Cl1 N5 Ni1 O2 P2'
_cod_database_code               1543782