(Bis{2-[3-(2,4,6-trimethylbenzyl)imidazolin-2-yliden-1-yl-κ<i>C</i>^2^]-4-methylphenyl}amido-κ<i>N</i>)chloridopalladium(II)
Cheng, Guan-Jun; Wei, Wei; Zhou, Chuang; Luo, Mei-Ming; Acta Crystallographica Section E 66 (2010) m198–; doi:10.1107/S1600536810002382

data_2225041
_publ_section_title
(Bis{2-[3-(2,4,6-trimethylbenzyl)imidazolin-2-yliden-1-yl-\k<i>C</i>^2^]-4-methylphenyl}amido-\k<i>N</i>)chloridopalladium(II)
_journal_coeditor_code           KJ2138
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m198
_journal_paper_doi               10.1107/S1600536810002382
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Pd (C40 H42 N5) Cl]'
_chemical_formula_moiety         'C40 H42 Cl N5 Pd'
_chemical_formula_sum            'C40 H42 Cl N5 Pd'
_chemical_formula_weight         734.64
_chemical_name_common            cgj
_chemical_name_systematic
;
(Bis{2-[3-(2,4,6-trimethylbenzyl)imidazolin-2-yliden-1-yl-\k<i>C</i>^2^]-
4-methylphenyl}amido-\k<i>N</i>)chloridopalladium(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.87(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.077(4)
_cell_length_b                   28.784(10)
_cell_length_c                   10.269(3)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      5.89
_cell_measurement_theta_min      4.48
_cell_volume                     4072(2)
_computing_cell_refinement       'NRCVAX (Gabe <i>et al.</i>,  1989)'
_computing_data_collection       'DIFRAC (Gabe <i>et al.</i>,  1993)'
_computing_data_reduction        'NRCVAX (Gabe <i>et al.</i>,  1989)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and <i>PLATON</i> (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       Omega/2-Theta
_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  0.0044
_diffrn_reflns_av_sigmaI/netI    0.1085
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8356
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.41
_diffrn_standards_decay_%        0.378
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.552
_exptl_absorpt_correction_T_max  0.9840
_exptl_absorpt_correction_T_min  0.9419
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   '(Farrugia, 1999)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.911
_refine_diff_density_min         -0.678
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         7268
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.1424
_refine_ls_R_factor_gt           0.0555
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0702P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1477
_reflns_number_gt                3639
_reflns_number_total             7268
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kj2138.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/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 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C40 H42 Cl N5  Pd'
_cod_database_code               2225041
_cod_database_fobs_code          2225041