Post-synthetic modifications of cadmium-based knots and links
Thirumurugan Prakasam; Rana A. Bilbeisi; Matteo Lusi; John-Carl Olsen; Carlos Platas-Iglesias; Ali Trabolsi; Chem.Commun. 52 (2016) 7398–; doi:

data_7119170
_publ_section_title
;
 Post-synthetic modifications of cadmium-based knots and links
;
_journal_name_full               Chem.Commun.
_journal_page_first              7398
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C132 H108 Cd4 N20 O12'
_chemical_formula_weight         2615.98
_chemical_name_systematic
;
 ?
;
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-04-11 deposited with the CCDC.
2016-05-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 128.646(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.093(5)
_cell_length_b                   34.507(6)
_cell_length_c                   24.271(6)
_cell_measurement_reflns_used    4545
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      40
_cell_measurement_theta_min      4
_cell_volume                     20339(7)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.359
_diffrn_measured_fraction_theta_max 0.815
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1569
_diffrn_reflns_av_unetI/netI     0.4682
_diffrn_reflns_Laue_measured_fraction_full 0.359
_diffrn_reflns_Laue_measured_fraction_max 0.815
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17110
_diffrn_reflns_point_group_measured_fraction_full 0.359
_diffrn_reflns_point_group_measured_fraction_max 0.815
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         44.729
_diffrn_reflns_theta_min         2.225
_exptl_absorpt_coefficient_mu    3.639
_exptl_absorpt_correction_T_max  0.7488
_exptl_absorpt_correction_T_min  0.5131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourles
_exptl_crystal_density_diffrn    0.854
_exptl_crystal_description       prism
_exptl_crystal_F_000             5312
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.164
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.084
_platon_squeeze_details
;
 ?
;
_refine_diff_density_max         1.367
_refine_diff_density_min         -0.908
_refine_diff_density_rms         0.281
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.447
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         6612
_refine_ls_number_restraints     505
_refine_ls_restrained_S_all      1.393
_refine_ls_R_factor_all          0.4424
_refine_ls_R_factor_gt           0.2830
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4981
_refine_ls_wR_factor_ref         0.5455
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2273
_reflns_number_total             6612
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc02423h2.cif
_cod_data_source_block           Cd_SK
_cod_original_cell_volume        20338(7)
_cod_database_code               7119170
_shelx_estimated_absorpt_t_min   0.587
_shelx_estimated_absorpt_t_max   0.750
_shelxl_version_number           2014-3
_shelx_res_checksum              54075
_shelx_hkl_checksum              44834