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_7059890
_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         'C27 H17 F18 Nd O9 S, H2 O'
_chemical_formula_sum            'C27 H19 F18 Nd O10 S'
_chemical_formula_weight         1021.72
_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                69.140(4)
_cell_angle_beta                 86.876(4)
_cell_angle_gamma                67.194(4)
_cell_formula_units_Z            2
_cell_length_a                   11.6815(11)
_cell_length_b                   12.1673(11)
_cell_length_c                   15.3934(15)
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    295
_cell_measurement_theta_max      26.43
_cell_measurement_theta_min      2.80
_cell_volume                     1875.8(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
_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  0.0408
_diffrn_reflns_av_unetI/netI     0.0100
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            186646
_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         25.681
_diffrn_reflns_theta_min         2.118
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.579
_exptl_absorpt_correction_T_max  0.2602
_exptl_absorpt_correction_T_min  0.2193
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0879 before and 0.0584 after correction. The Ratio of minimum to maximum transmission is 0.8428. The \l/2 correction factor is 0.00150.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_description       block
_exptl_crystal_F_000             998
_exptl_crystal_size_max          0.492
_exptl_crystal_size_mid          0.424
_exptl_crystal_size_min          0.226
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       0.00207(18)
_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   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         7120
_refine_ls_number_restraints     225
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0188
_refine_ls_R_factor_gt           0.0170
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0215P)^2^+0.8262P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0427
_refine_ls_wR_factor_ref         0.0447
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6775
_reflns_number_total             7120
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj00403k2.cif
_cod_data_source_block           mo_nd_hf_dp_20
_cod_depositor_comments
;Adding full bibliography for 7059888--7059890.cif.

 Adding full bibliography for 7059888--7059890.cif.
;
_cod_database_code               7059890
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Rigid body (RIGU) restrains
 C13, F131, F132, F133, F134, F135, F136
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C17, F171, F172, F173, F174, F175, F176
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C18, F181, F182, F183, F184, F185, F186
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C22, F221, F222, F223, F224, F225, F226
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C23, F231, F232, F233, F234, F235, F236
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C27, F271, F272, F273, F274, F275, F276
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C5, C4, C6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C23, F231, F234, F232, F236, F233, F235
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
3. Others
 Sof(F134)=Sof(F135)=Sof(F136)=1-FVAR(1)
 Sof(F131)=Sof(F132)=Sof(F133)=FVAR(1)
 Sof(F184)=Sof(F185)=Sof(F186)=1-FVAR(2)
 Sof(F181)=Sof(F182)=Sof(F183)=FVAR(2)
 Sof(F234)=Sof(F235)=Sof(F236)=1-FVAR(3)
 Sof(F231)=Sof(F232)=Sof(F233)=FVAR(3)
 Sof(F174)=Sof(F175)=Sof(F176)=1-FVAR(4)
 Sof(F171)=Sof(F172)=Sof(F173)=FVAR(4)
 Sof(F226)=Sof(F224)=Sof(F225)=1-FVAR(5)
 Sof(F221)=Sof(F222)=Sof(F223)=FVAR(5)
 Sof(F274)=Sof(F275)=Sof(F276)=1-FVAR(6)
 Sof(F271)=Sof(F272)=Sof(F273)=FVAR(6)
4.a Free rotating group:
 O3W(H3WA,H3WB)
4.b Rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C15(H15), C20(H20), C25(H25)
;
_shelx_res_checksum              42393
_olex2_submission_special_instructions 'No special instructions were received'