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_7702593
_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
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?
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_chemical_formula_moiety         ' C29 H27 Br1 Cl2 N1 P1 Pd1 '
_chemical_formula_sum            'C29 H27 Br Cl2 N P Pd'
_chemical_formula_weight         677.72
_chemical_melting_point          ?
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             01-14-08
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 121.2300(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.0025(4)
_cell_length_b                   11.6282(2)
_cell_length_c                   19.8002(4)
_cell_measurement_reflns_used    42409
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      5
_cell_volume                     5513.05(17)
_computing_cell_refinement
;                                                                               
KappaCCD software 'DENZO' (Otwinowski & Minor, 1996)                            
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_computing_data_collection
;                                                                               
KappaCCD software 'Collect' (Nonius, 2000)                                      
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_computing_data_reduction
;                                                                               
KappaCCD software 'DENZO' (Otwinowski & Minor, 1996)                            
;
_computing_publication_material
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CRYSTALS (Watkin et al, 2001)                                                   
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_computing_structure_refinement
;                                                                               
CRYSTALS (Watkin et al, 2001)                                                   
;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;                                                                               
Nonius KappaCCD                                                                 
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            42409
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         5.09
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.394
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_exptl_crystal_colour            ' green '
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' fragment '
_exptl_crystal_F_000             2694.818
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.10
_refine_diff_density_min         -1.57
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0485
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         4694
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.005918
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters, Carruthers & Watkin , 1979, 
1.94    -.180     1.21    
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0415
_reflns_limit_h_max              29
_reflns_limit_h_min              -29
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              25
_reflns_limit_l_min              -25
_reflns_number_gt                4694
_reflns_number_total             5914
_reflns_threshold_expression     >3.00\s(I)
_cod_data_source_file            b102476k.txt
_cod_data_source_block           compound_7
_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 'Monoclinic ' was changed to
'monoclinic' 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        5513.1
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_original_formula_sum        ' C29 H27 Br1 Cl2 N1 P1 Pd1 '
_cod_database_code               7702593