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_7702594
_publ_section_title
;
 Palladium(ii) complexes with the bidentate iminophosphine ligand
 [Ph2PCH2C(Ph)\^i&#x20AC;&#x0081;N(2,6-Me2C6H3)]
;
_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
;
?
;
_chemical_formula_moiety         ' C54 H51 N1 P2 Pd1 '
_chemical_formula_sum            'C54 H51 N P2 Pd'
_chemical_formula_weight         882.35
_chemical_melting_point          ?
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             01-14-08
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                99.511(5)
_cell_angle_beta                 106.438(4)
_cell_angle_gamma                90.095(5)
_cell_formula_units_Z            2
_cell_length_a                   11.0320(9)
_cell_length_b                   12.1030(7)
_cell_length_c                   17.4530(14)
_cell_measurement_reflns_used    20284
_cell_measurement_temperature    190
_cell_measurement_theta_max      27
_cell_measurement_theta_min      0
_cell_volume                     2201.5(3)
_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 (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_ambient_temperature      190
_diffrn_measured_fraction_theta_max 0.748
_diffrn_measurement_device_type  '  Enraf-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  0.0264
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20284
_diffrn_reflns_theta_max         26.48
_diffrn_reflns_theta_min         1.93
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.532
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_exptl_crystal_colour            ' orange '
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' block '
_exptl_crystal_F_000             914.130
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.75
_refine_diff_density_min         -1.12
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1317
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         6067
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.008003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters, Carruthers & Watkin , 1979, 
1.94    -1.82     1.38    
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0264
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              13
_reflns_limit_k_min              -14
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                6067
_reflns_number_total             6812
_reflns_threshold_expression     >3.00\s(I)
_cod_data_source_file            b102476k.txt
_cod_data_source_block           compound_8
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_symmetry_cell_setting' value 'Triclinic ' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2201.5
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C54 H51 N1 P2 Pd1 '
_cod_database_code               7702594