Palladium(ii) complexes with the bidentate iminophosphine ligand [Ph2PCH2C(Ph)î€N(2,6-Me2C6H3)]
Coleman, Karl S.; Green, Malcolm L. H.; Pascu, Sofia I.; Rees, Nicholas H.; Cowley, A. R.; Rees, Leigh H.; Journal of the Chemical Society, Dalton Transactions  (2001) 3384–; doi:10.1039/b102476k

data_7702590
_publ_section_title
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 Palladium(ii) complexes with the bidentate iminophosphine ligand
 [Ph2PCH2C(Ph)\^i&#x20AC;&#x0081;N(2,6-Me2C6H3)]
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_journal_issue                   22
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3384
_journal_paper_doi               10.1039/b102476k
_journal_year                    2001
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C30 H36 N1 P1 Pd1'
_chemical_formula_structural     'C30 H36 N1 P1 PD1'
_chemical_formula_sum            'C28 H26 Br2 N P Pd'
_chemical_formula_weight         673.69
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 97.06(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.037(2)
_cell_length_b                   13.944(3)
_cell_length_c                   20.419(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2553.5(9)
_computing_cell_refinement
'DIP2000 software 'DENZO (Otwinowski & Minor, 1996)''
_computing_data_collection
'DIP2000 software 'Xpress (MAC Science, 1989)''
_computing_data_reduction
'DIP2000 software 'DENZO (Otwinowski & Minor, 1996)''
_computing_molecular_graphics    'CAMERON (Pearce & Watkin, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Enraf-nonius DIP2000'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            5084
_diffrn_reflns_theta_max         26.48
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    3.936
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  1
_exptl_absorpt_correction_type   refdelf
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.006
_refine_ls_goodness_of_fit_obs   1.053
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         5084
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_restrained_S_obs      1.053
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_obs          0.0246
_refine_ls_shift/esd_max         -0.004
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0338P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0659
_refine_ls_wR_factor_obs         0.0642
_reflns_number_observed          4442
_reflns_number_total             5084
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b102476k.txt
_cod_data_source_block           compound_3
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0338P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. A new data item '_refine_ls_weighting_details' was
created with the value set to
'w=1/[\s^2^(Fo^2^)+(0.0338P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
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_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7702590