Toppled Molecular-Domino Sets by Self-Assembly of Self-assembly: The π-Polymers
Tripathy, Debakanta; Ramkumar, Venkatachalam; Chand, Dillip K.; Crystal Growth & Design 13 (2013) 3763–; doi:10.1021/cg400781x

data_4508070
_publ_section_title
;
 Toppled Molecular-Domino Sets by Self-Assembly of Self-assembly: The
 \p-Polymers
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3763
_journal_paper_doi               10.1021/cg400781x
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         ' C56 H56 N12 Pd2, 4(N O3), O2, 18(O) '
_chemical_formula_sum            'C56 H56 N16 O32 Pd2'
_chemical_formula_weight         1677.97
_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                 103.48(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.461(4)
_cell_length_b                   16.581(3)
_cell_length_c                   11.713(2)
_cell_measurement_temperature    298(2)
_cell_volume                     3864.3(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       ' Phi and omega scan'
_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  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            24030
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.556
_exptl_absorpt_correction_T_max  0.9465
_exptl_absorpt_correction_T_min  0.8291
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker,2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.033
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         6790
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.067
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0868P)^2^+3.2077P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1359
_refine_ls_wR_factor_ref         0.1517
_reflns_number_gt                5224
_reflns_number_total             6790
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400781x_si_003.cif
_cod_data_source_block           304
_cod_original_cell_volume        3864.4(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        '     C56 H56 N16 O32 Pd2 '
_cod_database_code               4508070