Flattened trigonal bipyramidal coordination assembly with trans geometry
Westcott, Aleema; Fisher, Julie; Harding, Lindsay P.; Hardie, Michaele J.; CrystEngComm 10 (2008) 276–; doi:10.1039/b716733b

data_7201822
_publ_section_title
;
 Flattened trigonal bipyramidal coordination assembly with trans
 geometry
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              276
_journal_paper_doi               10.1039/b716733b
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C66 H66 N12 O18 Pd3'
_chemical_formula_weight         1634.50
_chemical_name_common
;
hexaacetobis(N,N_,N__-tris(6-methyl-2-pyridyl) benzene-1,3,5-
tricarboxamide)dipalladium(ii)
;
_chemical_name_systematic
;
hexaacetobis{N,N_,N__-tris(6-methyl-2-pyridyl)
benzene-1,3,5-tricarboxamide}dipalladium(II)
;
_space_group_IT_number           163
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            4
_cell_length_a                   22.6400(11)
_cell_length_b                   22.6400(11)
_cell_length_c                   19.219(3)
_cell_measurement_temperature    150(2)
_cell_volume                     8531.3(15)
_computing_cell_refinement       'APEXII (Bruker, 2004)'
_computing_data_collection       'APEXII (Bruker, 2004)'
_computing_data_reduction        'APEXII (Bruker, 2004)'
_computing_molecular_graphics    'XSeed (Barbour, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Apex II CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1100
_diffrn_reflns_av_sigmaI/netI    0.0527
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            62587
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.689
_exptl_absorpt_correction_T_max  0.9037
_exptl_absorpt_correction_T_min  0.8199
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3312
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.192
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         4080
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.1866
_refine_ls_R_factor_gt           0.1046
_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^)+(0.1097P)^2^+120.1340P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2704
_refine_ls_wR_factor_ref         0.3427
_reflns_number_gt                2224
_reflns_number_total             4080
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b716733b.txt
_cod_data_source_block           complex1a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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 

2018-11-18
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        8531.2(15)
_cod_original_sg_symbol_H-M      P-31c
_cod_original_formula_sum        'C88 H88 N16 O24 Pd4'
_cod_original_formula_units_Z    3
_cod_original_formula_weight     2179.34
_cod_database_code               7201822