Coordination driven self-assembly of four new molecular boats using a flexible imidazole-containing donor linker
Ghosh, Sushobhan; Chakrabarty, Rajesh; Mukherjee, Partha Sarathi; Dalton Transactions  (2008) 1850–1856; doi:10.1039/b713783d

data_7003196
_publ_section_title
;
 Coordination driven self-assembly of four new molecular boats using a
 flexible imidazole-containing donor linker
;
_journal_issue                   14
_journal_name_full               'Dalton Transactions'
_journal_page_first              1850
_journal_page_last               1856
_journal_paper_doi               10.1039/b713783d
_journal_year                    2008
_chemical_formula_moiety         'C39.25 H62.75 Cl3 N13.25 O17.50 Pd2'
_chemical_formula_sum            'C39.25 H62.75 Cl3 N13.25 O17.5 Pd2'
_chemical_formula_weight         1308.59
_chemical_name_common            sg169
_chemical_name_systematic
;
?
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.913(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.786(2)
_cell_length_b                   17.297(3)
_cell_length_c                   21.718(3)
_cell_measurement_reflns_used    3301
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.31
_cell_measurement_theta_min      2.20
_cell_volume                     5434.8(14)
_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 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(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  0.0635
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            37941
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.888
_exptl_absorpt_correction_T_max  0.8494
_exptl_absorpt_correction_T_min  0.7891
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             2653
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.742
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     674
_refine_ls_number_reflns         9561
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.1204
_refine_ls_R_factor_gt           0.0859
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1178P)^2^+30.9152P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2250
_refine_ls_wR_factor_ref         0.2508
_reflns_number_gt                6667
_reflns_number_total             9561
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b713783d.txt
_cod_data_source_block           sg169ltm
_cod_original_cell_volume        5434.6(14)
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C39.25 H62.75 Cl3 N13.25 O17.50 Pd2'
_cod_database_code               7003196