A Homochiral Luminescent 2D Porous Coordination Polymer with Collagen-Type Triple Helices Showing Selective Guest Inclusion
Biplab Joarder; Abhijeet K. Chaudhari; Sujit K. Ghosh; Inorganic Chemistry 51 (2012) 4644–4649; doi:10.1021/ic2025389

data_4328935
_publ_section_title
;
 A Homochiral Luminescent 2D Porous Coordination Polymer with
 Collagen-Type Triple Helices Showing Selective Guest Inclusion
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4644
_journal_page_last               4649
_journal_paper_doi               10.1021/ic2025389
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C20 H24 Cd O12'
_chemical_formula_sum            'C20 H24 Cd O12'
_chemical_formula_weight         568.79
_chemical_name_common            Compound1
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.3160(5)
_cell_length_b                   26.4953(19)
_cell_length_c                   24.2927(17)
_cell_measurement_temperature    200(2)
_cell_volume                     4708.9(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0658
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13528
_diffrn_reflns_theta_full        28.69
_diffrn_reflns_theta_max         28.69
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.988
_exptl_absorpt_correction_T_max  0.9077
_exptl_absorpt_correction_T_min  0.8660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'multi-scan absorption correction'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_description       Rod
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.511
_refine_diff_density_min         -2.065
_refine_diff_density_rms         0.166
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         5550
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0659
_refine_ls_shift/su_max          1.204
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0509P)^2^+70.6041P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1695
_refine_ls_wR_factor_ref         0.1715
_reflns_number_gt                5152
_reflns_number_total             5550
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic2025389_si_002.cif
_cod_data_source_block           Compound1
_cod_database_code               4328935