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_7003197
_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         'C41 H52 N15 O14 Pd2'
_chemical_formula_sum            'C41 H52 N15 O14 Pd2'
_chemical_formula_weight         1191.78
_chemical_name_common            sg190
_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                 99.959(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.723(5)
_cell_length_b                   17.227(6)
_cell_length_c                   22.223(7)
_cell_measurement_reflns_used    798
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      15.86
_cell_measurement_theta_min      2.44
_cell_volume                     5552(3)
_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      100(2)
_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
_diffrn_reflns_av_R_equivalents  0.1200
_diffrn_reflns_av_sigmaI/netI    0.1207
_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       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            39278
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_T_max  0.8756
_exptl_absorpt_correction_T_min  0.7820
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             2428
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.941
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         9772
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.2181
_refine_ls_R_factor_gt           0.0999
_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^)+(0.1788P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2580
_refine_ls_wR_factor_ref         0.3359
_reflns_number_gt                3951
_reflns_number_total             9772
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b713783d.txt
_cod_data_source_block           sg190_m
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7003197