Cationic and neutral palladium(II) methyl complexes of di-N-heterocyclic carbenes
Richard E. Douthwaite; Malcolm L. H. Green; Peter J. Silcock; Pedro T. Gomes; J. Chem. Soc., Dalton Trans.  (2002) 1386–1390; doi:10.1039/b110261n

data_7011309
_publ_section_title
;
 Cationic and neutral palladium(II) methyl complexes of
 di-N-heterocyclic carbenes
;
_journal_issue                   7
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              1386
_journal_page_last               1390
_journal_paper_doi               10.1039/b110261n
_journal_year                    2002
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C22 H42 N4 O1 Pd1 '
_chemical_formula_sum            'C22 H42 N4 O Pd'
_chemical_formula_weight         485.00
_chemical_melting_point          ?
_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
_audit_creation_date             99-06-07
_audit_creation_method           CRYSTALS_ver_07-07-97
_cell_angle_alpha                90.
_cell_angle_beta                 94.24(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   10.141(1)
_cell_length_b                   10.001(1)
_cell_length_c                   24.746(2)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    0
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2502.9(4)
_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      180
_diffrn_measurement_device_type
;
Enraf-nonius DIP2000
;
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12317
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        0.00
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_diffrn_standards_interval_time  0
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_exptl_absorpt_coefficient_mu    0.75
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_exptl_crystal_colour            ' yellow '
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_exptl_crystal_description       ' box '
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_refine_ls_hydrogen_treatment    refxyz
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_refine_ls_weighting_details
;
Chebychev polynomial with   3 parameters (Carruthers & Watkin, 1979)
1.41 0.137 0.986
;
_refine_ls_weighting_scheme      calc
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_reflns_limit_h_min              -12
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_reflns_limit_k_min              0
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_reflns_limit_l_min              0
_reflns_number_gt                3583
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_reflns_threshold_expression     >3.00\s(I)
_cod_data_source_file            b110261n.txt
_cod_data_source_block           CRYSTALS_cif
_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 

The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_cell_volume        2502.9
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        ' C22 H42 N4 O1 Pd1 '
_cod_database_code               7011309