Oxidative addition of aryl halides: routes to mono- and dimetallic nickel amino-bis-phosphinimine complexes.
Cariou, Renan; Graham, Todd W.; Dahcheh, Fatme; Stephan, Douglas W.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 5419–5422; doi:10.1039/c1dt10341e

data_7015930
_publ_section_title
;
 Oxidative addition of aryl halides: routes to mono- and dimetallic
 nickel amino-bis-phosphinimine complexes.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5419
_journal_page_last               5422
_journal_paper_doi               10.1039/c1dt10341e
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C22 H50 Br3 N3 Ni2 P2'
_chemical_formula_weight         775.74
_chemical_name_systematic
;
?
;
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_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.086(6)
_cell_angle_beta                 100.108(7)
_cell_angle_gamma                101.114(6)
_cell_formula_units_Z            2
_cell_length_a                   8.4274(11)
_cell_length_b                   14.2654(17)
_cell_length_c                   14.8223(18)
_cell_measurement_temperature    150(2)
_cell_volume                     1596.8(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            46734
_diffrn_reflns_theta_full        26.46
_diffrn_reflns_theta_max         26.46
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    5.048
_exptl_absorpt_correction_T_max  0.7864
_exptl_absorpt_correction_T_min  0.3037
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         4.338
_refine_diff_density_min         -3.070
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         6566
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0468
_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^)+(0.0438P)^2^+6.6626P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1165
_reflns_number_gt                5255
_reflns_number_total             6566
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10341e.txt
_cod_data_source_block           fd006_0m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        1596.8(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7015930