[μ~3~-2,2,4,4,6,6-Hexakis(3,5-dimethylpyrazol-1-yl)-2λ^5^,4λ^5^,6λ^5^-1,3,5,2,4,6-triazatriphosphinine]tris[<i>cis</i>-dichloridopalladium(II)]
Yun, Sung Yol; Lee, Soon W.; Acta Crystallographica Section E 64 (2008) m1084–; doi:10.1107/S1600536808023167

data_2219080
_publ_section_title
'[\m~3~-2,2,4,4,6,6-Hexakis(3,5-dimethylpyrazol-1-yl)-2\l^5^,4\l^5^,6\l^5^-1,3,5,2,4,6-triazatriphosphinine]tris[<i>cis</i>-dichloridopalladium(II)]'
_journal_coeditor_code           KP2182
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1084
_journal_paper_doi               10.1107/S1600536808023167
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Pd3 Cl6 (C30 H42 N15 P3)]'
_chemical_formula_moiety         'C30 H42 Cl6 N15 P3 Pd3'
_chemical_formula_sum            'C30 H42 Cl6 N15 P3 Pd3'
_chemical_formula_weight         1237.60
_chemical_name_systematic
;
[\m~3~-2,2,4,4,6,6-Hexakis(3,5-dimethylpyrazol-1-yl)-2\l^5^,4\l^5^,6\l^5^-
1,3,5,2,4,6-triazatriphosphinine]tris[<i>cis</i>-dichloridopalladium(II)]
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   17.2989(3)
_cell_length_b                   17.2989(3)
_cell_length_c                   14.4545(6)
_cell_measurement_reflns_used    9849
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.20
_cell_measurement_theta_min      2.35
_cell_volume                     3746.03(18)
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            42917
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         3.60
_exptl_absorpt_coefficient_mu    1.017
_exptl_absorpt_correction_T_max  0.8542
_exptl_absorpt_correction_T_min  0.7924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.097
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.350
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         3157
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0477P)^2^+1.7582P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.1083
_reflns_number_gt                2098
_reflns_number_total             3157
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2182.cif
_cod_data_source_block           I
_cod_original_cell_volume        3746.02(18)
_cod_original_sg_symbol_Hall     -P6c
_cod_database_code               2219080
_cod_database_fobs_code          2219080