Nickel Hydroxo Complexes as Intermediates in Nickel-Catalyzed Suzuki‒Miyaura Cross-Coupling
Christian, Alec H.; Müller, Peter; Monfette, Sebastien; Organometallics 33 (2014) 2134–; doi:10.1021/om5001327

data_4083057
_publ_section_title
;
 Nickel Hydroxo Complexes as Intermediates in Nickel-Catalyzed
 Suzuki--Miyaura Cross-Coupling
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2134
_journal_paper_doi               10.1021/om5001327
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C47 H80 Cl F3 Ni O P2'
_chemical_formula_weight         874.21
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
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_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 99.4010(10)
_cell_angle_gamma                90.00
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_cell_length_a                   17.9765(8)
_cell_length_b                   10.3314(5)
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_cell_measurement_reflns_used    9749
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.60
_cell_measurement_theta_min      2.60
_cell_volume                     4613.0(4)
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2011)'
_computing_data_collection       'APEX2 v2011.4.0 (Bruker-AXS, 2011)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2011)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Triumph graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            209047
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_T_max  0.9162
_exptl_absorpt_correction_T_min  0.7844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
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_exptl_crystal_size_max          0.43
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         14087
_refine_ls_number_restraints     372
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0310P)^2^+2.2170P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0699
_reflns_number_gt                12773
_reflns_number_total             14087
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5001327_si_002.cif
_cod_data_source_block           sfy32
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4083057.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4083057