Self-assembly of a PdII neutral molecular rectangle via a new organometallic PdII2 molecular clip and oxygen donor linker
Bar, Arun Kumar; Gole, Bappaditya; Ghosh, Sushobhan; Mukherjee, Partha Sarathi; Dalton Transactions  (2009) 6701–6704; doi:10.1039/b911622m

data_7001898
_publ_section_title
;
 Self-assembly of a PdII neutral molecular rectangle via a new
 organometallic PdII2 molecular clip and oxygen donor linker
;
_journal_issue                   34
_journal_name_full               'Dalton Transactions'
_journal_page_first              6701
_journal_page_last               6704
_journal_paper_doi               10.1039/b911622m
_journal_year                    2009
_chemical_formula_moiety         'C42 H68 Cl2 P4 Pd2'
_chemical_formula_sum            'C42 H68 Cl2 P4 Pd2'
_chemical_formula_weight         980.54
_chemical_name_common
;
1,8-bis((trans-bis(triethylphosphino)ethynylchloro)palladium(II))anthracene
;
_chemical_name_systematic
;
1,8-bis[{trans-bis(triethylphosphino)ethynylchloro}palladium(II)]anthracene
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 100.178(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.723(3)
_cell_length_b                   12.9521(16)
_cell_length_c                   14.0694(18)
_cell_measurement_reflns_used    792
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      1.8
_cell_volume                     4793.1(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3 for Windows(Farrugia, 1997)'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18892
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    1.022
_exptl_absorpt_correction_T_max  0.8618
_exptl_absorpt_correction_T_min  0.7099
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         4916
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1164
_refine_ls_R_factor_gt           0.0572
_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^)+(0.0690P)^2^+0.9125P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1507
_reflns_number_gt                2721
_reflns_number_total             4916
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            b911622m.txt
_cod_data_source_block           bs4_m
_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 
;
_cod_original_cell_volume        4793.0(10)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7001898