Regioselectivities of the Insertion Reactions of Unsymmetrical Alkynes with the Nickelacycles [NiBr(C6H4CH2PPh2-2)(L)] (L = Tertiary Phosphine)
Edwards, Alison J.; Macgregor, Stuart A.; Rae, A. David; Wenger, Eric; Willis, Anthony C.; Organometallics 20 (2001) 2864–; doi:10.1021/om0101083

data_4077302
_publ_section_title
;
 Regioselectivities of the Insertion Reactions of Unsymmetrical Alkynes
 with the Nickelacycles [NiBr(C6H4CH2PPh2-2)(L)] (L = Tertiary Phosphine)
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              2864
_journal_paper_doi               10.1021/om0101083
_journal_volume                  20
_journal_year                    2001
_chemical_compound_source        'Local laboratory'
_chemical_formula_moiety         'C43 H39 Br Ni O2 P2 '
_chemical_formula_sum            'C43 H39 Br Ni O2 P2'
_chemical_formula_weight         788.350
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_primary     direct
_audit_creation_method
'maXus ver 4 beta-test + CRYSTALS_ver_12-03-99'
_cell_angle_alpha                90.00
_cell_angle_beta                 99.0906(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.6495(2)
_cell_length_b                   10.56920(10)
_cell_length_c                   20.3919(2)
_cell_measurement_reflns_used    81825
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     3756.15(7)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
;

 CAMERON (Watkin, Prout & Pearce,  1996)

;
_computing_publication_material
;

CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)

;
_computing_structure_refinement
;

CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)

;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_detector_area_resol_mean 9
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      -0.04346
_diffrn_orient_matrix_UB_12      -0.00722
_diffrn_orient_matrix_UB_13      -0.03774
_diffrn_orient_matrix_UB_21      0.03642
_diffrn_orient_matrix_UB_22      -0.03015
_diffrn_orient_matrix_UB_23      -0.02954
_diffrn_orient_matrix_UB_31      -0.00877
_diffrn_orient_matrix_UB_32      -0.08939
_diffrn_orient_matrix_UB_33      0.01301
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_av_R_equivalents  0.050
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            83662
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.70
_exptl_absorpt_correction_T_max  0.877
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1624
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.72
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0357
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         7062
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.001263
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters, Carruthers & Watkin , 1979,
 1.09     1.02    0.862
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0371
_reflns_limit_h_max              22
_reflns_limit_h_min              -22
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                7062
_reflns_number_total             8598
_reflns_threshold_expression     >3.00\s(I)
_cod_data_source_file            om0101083.cif
_cod_data_source_block           exw9z
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/a        '
_cod_original_formula_sum        'C43 H39 Br Ni O2 P2 '
_cod_database_code               4077302