Zn2Yb-Grafted and star-shaped metallopolymers for efficient near-infrared (NIR) polymer light-emitting diodes (PLEDs)
Fu, Guorui; He, Yani; Li, Baoning; Liu, Lin; Li, Wentao; Zhang, Zhao; Lü, Xingqiang; Journal of Materials Chemistry C 6 (2018) 8950–; doi:10.1039/C8TC02776E

data_7237404
_publ_section_title
;
 Zn2Yb-Grafted and star-shaped metallopolymers for efficient near-infrared
 (NIR) polymer light-emitting diodes (PLEDs)
;
_journal_issue                   33
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              8950
_journal_paper_doi               10.1039/C8TC02776E
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'C72 H66 N8 Nd O12 Zn2, N O3'
_chemical_formula_sum            'C72 H66 N9 Nd O15 Zn2'
_chemical_formula_weight         1572.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-12-25
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.12.12 svn.r3370 for OlexSys, GUI svn.r5282)
;
_audit_update_record
;
2017-01-10 deposited with the CCDC.
2018-07-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.859(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.0281(18)
_cell_length_b                   17.4257(17)
_cell_length_c                   26.483(3)
_cell_measurement_reflns_used    2016
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      20
_cell_measurement_theta_min      2
_cell_volume                     8309.8(15)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1385
_diffrn_reflns_av_unetI/netI     0.1942
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            41793
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.173
_diffrn_reflns_theta_max         25.173
_diffrn_reflns_theta_min         2.320
_exptl_absorpt_coefficient_mu    1.249
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6144
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_description       block
_exptl_crystal_F_000             3204
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.873
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     898
_refine_ls_number_reflns         14872
_refine_ls_number_restraints     1209
_refine_ls_restrained_S_all      0.868
_refine_ls_R_factor_all          0.1970
_refine_ls_R_factor_gt           0.0761
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1116P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1845
_refine_ls_wR_factor_ref         0.2402
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5119
_reflns_number_total             14872
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc02776e2.cif
_cod_data_source_block           w_sq
_cod_database_code               7237404
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C26-C27
 1.3 with sigma of 0.02
 C8-C9
 1.5 with sigma of 0.02
 C43-C44 = C26-C27 = C9-C10 = C60-C61
 1.3 with sigma of 0.02
 C8-C10 = C59-C61 = C44-C42 = C25-C27
 2.4 with sigma of 0.02
 C59-C60 = C42-C43 = C8-C9 = C25-C26
 1.5 with sigma of 0.02
 C25-C21
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C27) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C61)
\\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C10) \\sim Ueq,
Uanis(C9) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C43)
\\sim Ueq, Uanis(C42) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C25(H25A,H25B), C42(H42A,H42B), C59(H59A,H59B)
5.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N4(H4), N6(H6), N8(H8), C3(H3), C5(H5), C9(H9), C13(H13), C14(H14),
 C15(H15), C16(H16), C20(H20), C22(H22), C26(H26), C30(H30), C31(H31), C32(H32),
  C33(H33), C37(H37), C39(H39), C43(H43), C47(H47), C48(H48), C49(H49),
 C50(H50), C54(H54), C56(H56), C60(H60), C64(H64), C65(H65), C66(H66), C67(H67)
5.c X=CH2 refined with riding coordinates:
 C10(H10A,H10B), C27(H27A,H27B), C44(H44A,H44B), C61(H61A,H61B)
5.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C18(H18A,H18B,H18C), C35(H35A,H35B,H35C), C52(H52A,H52B,
 H52C), C70(H70A,H70B,H70C), C72(H72A,H72B,H72C)
;
_shelx_res_checksum              31559
_shelx_hkl_checksum              12707
_shelx_fab_checksum              659
_olex2_submission_special_instructions 'No special instructions were received'