Copper Phthalate Coordination Polymers Incorporating Kinked Dipyridyl Ligands: An Unprecedented 8-Connected Network and One-Dimensional Chiral Nanobarrels with Hydrophobic Channels Constructed from Septuple Helical Motifs
Maxwell A. Braverman; Joseph H. Nettleman; Ronald M. Supkowski; Robert L. LaDuca; Inorganic Chemistry 48 (2009) 4918–4926; doi:10.1021/ic900331m

data_4302227
_publ_section_title
;
Copper Phthalate Coordination Polymers Incorporating Kinked Dipyridyl
Ligands: An Unprecedented 8-Connected Network and One-Dimensional Chiral
Nanobarrels with Hydrophobic Channels Constructed from Septuple Helical
Motifs
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4918
_journal_page_last               4926
_journal_paper_doi               10.1021/ic900331m
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C19.33 H13.33 Cu N2 O5.33'
_chemical_formula_weight         422.53
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   24.926(2)
_cell_length_b                   24.926(2)
_cell_length_c                   15.189(3)
_cell_measurement_temperature    173(2)
_cell_volume                     8172.7(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.924
_diffrn_measured_fraction_theta_max 0.893
_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  0.0886
_diffrn_reflns_av_sigmaI/netI    0.0826
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27775
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.22
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    1.238
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3870
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4010
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0443
_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^)+(0.0596P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1164
_reflns_number_gt                2623
_reflns_number_total             4010
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900331m_si_002_1.cif
_cod_data_source_block           rhom1
_cod_original_cell_volume        8173.0(18)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4302227