Bright neodymium complexes for efficient near infra-red organic light emitting diodes
Ahmed, Zubair; Avila, Harold C.; Carvalho, Rafael S.; Kai, Jiang; Resende, J. A. L. C.; Bandini, Elisa; Barbieri, Andrea; Cremona, Marco; New Journal of Chemistry 44 (2020) 14161–14170; doi:10.1039/D0NJ00403K

data_7059889
_publ_section_title
;
 Bright neodymium complexes for efficient near infra-red organic light
 emitting diodes
;
_journal_issue                   33
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14161
_journal_page_last               14170
_journal_paper_doi               10.1039/D0NJ00403K
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C51 H33 F18 Nd O8 P2'
_chemical_formula_sum            'C51 H33 F18 Nd O8 P2'
_chemical_formula_weight         1321.95
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2017-01-11
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2018-11-26 deposited with the CCDC.	2020-07-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.6330(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1817(7)
_cell_length_b                   13.6362(6)
_cell_length_c                   30.7235(16)
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.49
_cell_volume                     5522.2(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            178794
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.459
_diffrn_reflns_theta_min         2.244
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.109
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0788 before and 0.0602 after correction.
The Ratio of minimum to maximum transmission is 0.9050.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_description       block
_exptl_crystal_F_000             2620
_exptl_crystal_size_max          0.292
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.088
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       0.00219(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     890
_refine_ls_number_reflns         11348
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.207
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0325
_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^)+(0.0102P)^2^+4.4306P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0592
_refine_ls_wR_factor_ref         0.0631
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9664
_reflns_number_total             11348
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj00403k2.cif
_cod_data_source_block           mo_nd_hf_t_a
_cod_depositor_comments
;Adding full bibliography for 7059888--7059890.cif.

 Adding full bibliography for 7059888--7059890.cif.
;
_cod_database_code               7059889
_shelx_estimated_absorpt_t_max   0.903
_shelx_estimated_absorpt_t_min   0.646
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid body (RIGU) restrains
 F33, C01D, F32, F34, F35, F31, F36
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(F24)=Sof(F26)=Sof(F25)=1-FVAR(1)
 Sof(F21)=Sof(F23)=Sof(F22)=FVAR(1)
 Sof(F36)=Sof(F35)=Sof(F34)=1-FVAR(2)
 Sof(F32)=Sof(F31)=Sof(F33)=FVAR(2)
 Sof(F0AA)=Sof(F2AA)=Sof(F1AA)=1-FVAR(3)
 Sof(F1)=Sof(F2)=Sof(F5)=FVAR(3)
 Sof(F6)=Sof(F8)=Sof(F9)=1-FVAR(4)
 Sof(F00H)=Sof(F00I)=Sof(F00L)=FVAR(4)
 Sof(F3)=Sof(F4)=Sof(F10)=1-FVAR(5)
 Sof(F00F)=Sof(F00V)=Sof(F00Z)=FVAR(5)
 Sof(F7)=Sof(F11)=Sof(F12)=1-FVAR(6)
 Sof(F00J)=Sof(F00O)=Sof(F012)=FVAR(6)
4.a Aromatic/amide H refined with riding coordinates:
 C00K(H00K), C00M(H00M), C00P(H00P), C00W(H00W), C00Y(H00Y), C010(H010),
 C013(H013), C015(H015), C016(H016), C017(H017), C018(H018), C01A(H01A),
 C01C(H01C), C01E(H01E), C01F(H01F), C01H(H01H), C01J(H01J), C01K(H01K),
 C01L(H01L), C01N(H01N), C01O(H01O), C01P(H01P), C01R(H01R), C01S(H01S),
 C01T(H01T), C01U(H01U), C01V(H01V), C01W(H01W), C01X(H01X), C01Y(H01Y),
 C01Z(H01Z), C021(H021), C025(H025)
;
_shelx_res_checksum              65301
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'