Bis{[2,2'-(5,8,11-trithia-2,14-diazapentadeca-1,14-diene-1,15-diyl)diphenolato]palladium(II)} acetonitrile monosolvate
Dawe, Louise Nicole; Adhikary, Bibhutosh; Collins, Julie L.; Lucas, C. Robert; Acta Crystallographica Section E 69 (2013) m360–m361; doi:10.1107/S1600536813014712

data_2238182
_publ_section_title
;
 Bis{[2,2'-(5,8,11-trithia-2,14-diazapentadeca-1,14-diene-1,15-diyl)diphenolato]palladium(II)}
 acetonitrile monosolvate
;
_journal_coeditor_code           HG5318
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m360
_journal_page_last               m361
_journal_paper_doi               10.1107/S1600536813014712
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Pd (C22 H26 N2 O2 S3)]2, 0.5C2 H3 N'
_chemical_formula_moiety         '2(C22 H26 N2 O2 Pd S3), (C2 H3 N)'
_chemical_formula_sum            'C46 H55 N5 O4 Pd2 S6'
_chemical_formula_weight         1147.11
_chemical_name_systematic
'Bis{[2,2'-(5,8,11-trithia-2,14-diazapentadeca-1,14-diene-1,15-diyl)diphenolato]palladium(II)}{ acetonitrile hemisolvate'
_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
_audit_creation_method
;
  Olex2 1.2
  (compiled Mar 21 2013 11:16:32, GUI svn.r4446)
;
_cell_angle_alpha                90
_cell_angle_beta                 106.0870(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.7232(5)
_cell_length_b                   16.2151(5)
_cell_length_c                   20.9433(8)
_cell_measurement_reflns_used    22595
_cell_measurement_temperature    153.1500
_cell_measurement_theta_max      30.6572
_cell_measurement_theta_min      1.4394
_cell_volume                     4804.2(3)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics
;
<i>Mercury</i> (Macrae <i>et al.</i>, 2006) and
<i>ORTEP-3 for Windows</i> (Farrugia, 2012)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009) and <i>publCIF</i>
(Westrip, 2010)
;
_computing_structure_refinement  '<i>SHELXL2013</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      153.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 83.5000
_diffrn_measured_fraction_theta_max 30.6572
_diffrn_measurement_device
;
Saturn70 (2x2 bin mode)
;
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'graphite monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            53768
_diffrn_reflns_theta_full        25.241
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.933
_exptl_absorpt_coefficient_mu    1.058
_exptl_absorpt_correction_T_max  0.8617
_exptl_absorpt_correction_T_min  0.7942
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 2000)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2344
_exptl_crystal_size_max          0.394
_exptl_crystal_size_mid          0.385
_exptl_crystal_size_min          0.238
_refine_diff_density_max         1.159
_refine_diff_density_min         -1.015
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         10948
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0515P)^2^+8.1878P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1043
_reflns_number_gt                10673
_reflns_number_total             10948
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5318.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2238182
_cod_database_fobs_code          2238182
_shelx_estimated_absorpt_t_min   0.681
_shelx_estimated_absorpt_t_max   0.787
_shelxl_version_number           20.13