One-Dimensional Palladium Wires: Influence of Molecular Changes on Supramolecular Structure
Michael G. Campbell; Shao-Liang Zheng; Tobias Ritter; Inorganic Chemistry 52 (2013) 13295–13297; doi:10.1021/ic4019635

data_4336838
_publ_section_title
;
 One-Dimensional Palladium Wires: Influence of Molecular Changes on
 Supramolecular Structure
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13295
_journal_page_last               13297
_journal_paper_doi               10.1021/ic4019635
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C101 H88 Cl22 F16 N6 O12 P2 Pd6'
_chemical_formula_weight         3362.01
_chemical_name_systematic
; 
 ? 
;
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_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   25.4572(6)
_cell_length_b                   25.4572(6)
_cell_length_c                   16.5136(4)
_cell_measurement_reflns_used    19384
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      19.49
_cell_measurement_theta_min      2.22
_cell_volume                     9268.2(4)
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2009)'
_computing_data_collection       'APEX2 v2009.3.0 (Bruker-AXS, 2009)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2009)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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
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_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            85555
_diffrn_reflns_theta_full        29.59
_diffrn_reflns_theta_max         29.59
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    1.439
_exptl_absorpt_correction_T_max  0.9315
_exptl_absorpt_correction_T_min  0.6721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.807
_exptl_crystal_description       needle
_exptl_crystal_F_000             4968
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.677
_refine_diff_density_min         -0.907
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
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_refine_ls_number_reflns         5797
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0349
_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^)+(0.0402P)^2^+32.4348P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                5390
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4019635_si_002.cif
_cod_data_source_block           zsl
_cod_original_sg_symbol_H-M      'R 3 2'
_cod_database_code               4336838