New group 10 complexes of the bulky iminophosphine ligands [Ph2PCH2C(Ph)?N(2,6-R2C6H3)], where R = Me, iPr
Sofia I. Pascu; Karl S. Coleman; A. R. Cowley; Malcolm L. H. Green; Nicholas H. Rees; New Journal of Chemistry 29 (2005) 385–; doi:10.1039/b412391c

data_7050036
_publ_section_title
;
 New group 10 complexes of the bulky iminophosphine ligands
 [Ph2PCH2C(Ph)?N(2,6-R2C6H3)], where R = Me, iPr
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              385
_journal_paper_doi               10.1039/b412391c
_journal_volume                  29
_journal_year                    2005
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C28 H26 Br2 N Ni P '
_chemical_formula_sum            'C28 H26 Br2 N Ni P'
_chemical_formula_weight         626.01
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 117.850(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5760(10)
_cell_length_b                   23.162(3)
_cell_length_c                   11.1710(10)
_cell_measurement_reflns_used    9465
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.70
_cell_measurement_theta_min      2
_cell_volume                     2648.3(5)
_computing_cell_refinement
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_data_collection
;
Xpress Data collection (MAC Science, 1989)
;
_computing_data_reduction
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_molecular_graphics
;
CAMERON (Watkin et al 1996)
;
_computing_publication_material
;
CRYSTALS (Watkin et al 2003)
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al 2003)
;
_computing_structure_solution
;
SIR92 (Altomare et al, 1994)
;
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_device_type
;
Nonius DIP2000
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9465
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.70
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.827
_exptl_absorpt_correction_T_max  0.56
_exptl_absorpt_correction_T_min  0.33
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_exptl_crystal_colour            ' red  '
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_description       ' block '
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         4.20
_refine_diff_density_min         -1.96
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0730
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         2572
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1762
_refine_ls_R_factor_gt           0.1170
_refine_ls_shift/su_max          0.003577
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
3.07 0.636 2.37 0.210
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1087
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1041
_reflns_limit_h_max              12
_reflns_limit_h_min              -14
_reflns_limit_k_max              28
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                2572
_reflns_number_total             5338
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            b412391c.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/adriana/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_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        ' C56 H52 Br4 N2 Ni2 P2 '
_cod_database_code               7050036