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_7059888
_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         'C29 H19 F18 Nd O8 S'
_chemical_formula_sum            'C29 H19 F18 Nd O8 S'
_chemical_formula_weight         1013.74
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-05-31
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-06-17 deposited with the CCDC.	2020-07-22 downloaded from the CCDC.
;
_cell_angle_alpha                103.029(4)
_cell_angle_beta                 93.009(4)
_cell_angle_gamma                101.760(4)
_cell_formula_units_Z            2
_cell_length_a                   10.0548(8)
_cell_length_b                   13.6467(12)
_cell_length_c                   14.5545(13)
_cell_measurement_reflns_used    9447
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.38
_cell_volume                     1894.7(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      295.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0323
_diffrn_reflns_av_unetI/netI     0.0093
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            145168
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_min         2.312
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.559
_exptl_absorpt_correction_T_max  0.8088
_exptl_absorpt_correction_T_min  0.5950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0953 before and 0.0507 after correction. The Ratio of minimum to maximum transmission is 0.7357. The \l/2 correction factor is 0.00150.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_description       block
_exptl_crystal_F_000             990
_exptl_crystal_size_max          0.434
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.074
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       0.00247(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     684
_refine_ls_number_reflns         7199
_refine_ls_number_restraints     216
_refine_ls_restrained_S_all      1.184
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0226
_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^)+(0.0178P)^2^+1.7669P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0522
_refine_ls_wR_factor_ref         0.0567
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6694
_reflns_number_total             7199
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj00403k2.cif
_cod_data_source_block           mo_nd_dbso
_cod_depositor_comments
;Adding full bibliography for 7059888--7059890.cif.

 Adding full bibliography for 7059888--7059890.cif.
;
_cod_database_code               7059888
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Rigid body (RIGU) restrains
 C15, F151, F152, F153, F154, F155, F156
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C19, F191, F192, F193, F194, F195, F196
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C20, F203, F204, F201, F205, F202, F206
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C24, F245, F242, F244, F243, F246, F241
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C29, F291, F295, F292, F296, F293, F294
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C25, F255, F251, F254, F253, F252, F256
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(F204)=Sof(F205)=Sof(F206)=1-FVAR(1)
 Sof(F201)=Sof(F202)=Sof(F203)=FVAR(1)
 Sof(F244)=Sof(F245)=Sof(F246)=1-FVAR(2)
 Sof(F241)=Sof(F242)=Sof(F243)=FVAR(2)
 Sof(F294)=Sof(F295)=Sof(F296)=1-FVAR(3)
 Sof(F291)=Sof(F292)=Sof(F293)=FVAR(3)
 Sof(F194)=Sof(F195)=Sof(F196)=1-FVAR(4)
 Sof(F191)=Sof(F192)=Sof(F193)=FVAR(4)
 Sof(F154)=Sof(F155)=Sof(F156)=1-FVAR(5)
 Sof(F151)=Sof(F152)=Sof(F153)=FVAR(5)
 Sof(F254)=Sof(F255)=Sof(F256)=1-FVAR(6)
 Sof(F251)=Sof(F252)=Sof(F253)=FVAR(6)
4.a Rotating group:
 O1W(H1WA,H1WB)
4.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C8(H8A,H8B)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C17(H17), C22(H22), C27(H27)
;
_shelx_res_checksum              33776
_olex2_submission_special_instructions 'No special instructions were received'