A Chiral Luminescent Coordination Polymer Featuring a Unique 4-Connected Self-Catenated Topology Built from Helical Motifs
Eric Shyu; Ronald M. Supkowski; Robert L. LaDuca; Inorganic Chemistry 48 (2009) 2723–2725; doi:10.1021/ic900241q

data_4301891
_publ_section_title
;
A Chiral Luminescent Coordination Polymer Featuring a Unique 4-Connected
Self-Catenated Topology Built from Helical Motifs
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2723
_journal_page_last               2725
_journal_paper_doi               10.1021/ic900241q
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C18 H23 Cd N3 O9'
_chemical_formula_weight         537.80
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           178
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 61 2 (0 0 5)'
_symmetry_space_group_name_H-M   'P 61 2 2'
_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            12
_cell_length_a                   11.5693(10)
_cell_length_b                   11.5693(10)
_cell_length_c                   56.235(10)
_cell_measurement_reflns_used    2.03
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      60643
_cell_measurement_theta_min      28.25
_cell_volume                     6518.6(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.975
_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  0.0552
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       74
_diffrn_reflns_limit_l_min       -72
_diffrn_reflns_number            60643
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    1.059
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             3240
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.205
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         5180
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.211
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0259P)^2^+13.5086P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0864
_reflns_number_gt                4792
_reflns_number_total             5180
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900241q_si_002.cif
_cod_data_source_block           p6122
_cod_database_code               4301891