[3,3'-Dimesityl-1,1'-(4,5:16,17-dibenzo-3,6,9,12,15,18-hexaoxaeicosane-1,20-diyl)diimidazolin-2-ylidene]dithiocyanatopalladium(II)
Zhang, Xiao-Qin; Luo, Mei-Ming; Acta Crystallographica Section E 65 (2009) m568–m569; doi:10.1107/S1600536809014615

data_2221814
_publ_section_title
'[3,3'-Dimesityl-1,1'-(4,5:16,17-dibenzo-3,6,9,12,15,18-hexaoxaeicosane-1,20-diyl)diimidazolin-2-ylidene]dithiocyanatopalladium(II)'
_journal_coeditor_code           SJ2617
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m568
_journal_page_last               m569
_journal_paper_doi               10.1107/S1600536809014615
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Pd (N C S)2 (C46 H54 N4 O6)]'
_chemical_formula_moiety         'C48 H54 N6 O6 Pd S2'
_chemical_formula_sum            'C48 H54 N6 O6 Pd S2'
_chemical_formula_weight         981.49
_chemical_name_systematic
;
[3,3'-Dimesityl-1,1'-(4,5:16,17-dibenzo-3,6,9,12,15,18-hexaoxaeicosane-1,20-
diyl)diimidazolin-2-ylidene]dithiocyanatopalladium(II)
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.13(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.143(5)
_cell_length_b                   19.803(4)
_cell_length_c                   17.101(3)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    288(2)
_cell_measurement_theta_max      7.79
_cell_measurement_theta_min      4.97
_cell_volume                     4753(2)
_computing_cell_refinement       'DIFRAC (Gabe <i>et al.</i>,  1993)'
_computing_data_collection       'DIFRAC (Gabe <i>et al.</i>,  1993)'
_computing_data_reduction        'DIFRAC (Gabe <i>et al.</i>,  1989)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      288(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  0.0031
_diffrn_reflns_av_sigmaI/netI    0.0648
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            9805
_diffrn_reflns_theta_full        25.52
_diffrn_reflns_theta_max         25.52
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        1.191
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.532
_exptl_absorpt_correction_T_max  0.9361
_exptl_absorpt_correction_T_min  0.9270
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   '(Farrugia, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.779
_refine_diff_density_min         -1.306
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         8672
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.1379
_refine_ls_R_factor_gt           0.0663
_refine_ls_shift/su_max_lt       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^)+(0.1301P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1792
_refine_ls_wR_factor_ref         0.2181
_reflns_number_gt                4983
_reflns_number_total             8672
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2617.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/n'
_cod_database_code               2221814
_cod_database_fobs_code          2221814