Metallopolymers Cross-Linked with Self-Assembled Ln4L4 Cages
Yan, Qianqian; Zhou, Lipeng; Zhou, Haiyue; Wang, Zhuo; Cai, Li-Xuan; Guo, Xiao-Qing; Sun, Xiaoqi; Sun, Qing-Fu; Dalton Transactions  (2019) –; doi:10.1039/C8DT05015E

data_7049137
_publ_section_title
;
 Metallopolymers Cross-Linked with Self-Assembled Ln4L4 Cages
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C8DT05015E
_journal_year                    2019
_chemical_formula_sum            'C276 H204 Cl11 Eu4 N36 O68'
_chemical_formula_weight         6110.53
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_Hall           '-F 2uv 2vw'
_space_group_name_H-M_alt        'F d d d'
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2018-12-04 deposited with the CCDC.    2019-02-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.1924(19)
_cell_length_b                   62.679(10)
_cell_length_c                   95.062(13)
_cell_measurement_reflns_used    57632
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.298
_cell_measurement_theta_min      0.891
_cell_volume                     90522(2)
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement.details
' 1.00 degrees, 6.4 sec, detector distance 200.00 mm'
_diffrn_measurement_device_type  CCD
_diffrn_measurement.method       '\w scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7388
_diffrn_reflns_av_R_equivalents  0.1376
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       67
_diffrn_reflns_limit_l_min       -67
_diffrn_reflns_number            57632
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        15.298
_diffrn_reflns_theta_max         15.298
_diffrn_reflns_theta_min         0.891
_diffrn_source                   SSRF
_exptl_absorpt_coefficient_mu    0.730
_exptl_crystal_colour            yellowish
_exptl_crystal_density_diffrn    0.897
_exptl_crystal_description       needle
_exptl_crystal_F_000             24760
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.029
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.478
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     785
_refine_ls_number_reflns         4284
_refine_ls_number_restraints     1528
_refine_ls_restrained_S_all      2.136
_refine_ls_R_factor_all          0.1914
_refine_ls_R_factor_gt           0.1634
_refine_ls_shift/su_max          0.003
_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          0.4469
_refine_ls_wR_factor_ref         0.4808
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3382
_reflns_number_total             4284
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt05015e2.cif
_cod_data_source_block           fddd_sq
_cod_original_cell_volume        90523(22)
_cod_database_code               7049137
_shelx_shelxl_version_number     2016/4
_shelx_res_checksum              73845
_shelx_fab_checksum              12798