Near infrared organic light emitting devices based on a new erbium(iii) β-diketonate complex: synthesis and optoelectronic investigations
Ahmed, Zubair; Aderne, Rian E.; Kai, Jiang; Resende, Jackson A. L. C.; Padilla-Chavarría, Helmut I.; Cremona, Marco; RSC Adv. 7 (2017) 18239–; doi:10.1039/C6RA27473K

data_7228749
_publ_section_title
;
 Near infrared organic light emitting devices based on a new erbium(iii)
 \b-diketonate complex: synthesis and optoelectronic investigations
;
_journal_issue                   30
_journal_name_full               'RSC Adv.'
_journal_page_first              18239
_journal_paper_doi               10.1039/C6RA27473K
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'C63 H48 Er O7 P'
_chemical_formula_sum            'C63 H48 Er O7 P'
_chemical_formula_weight         1115.24
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/ccdc.csd.cc1lxsx6
_audit_creation_date             2016-03-13
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-06-23 deposited with the CCDC.
2017-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                87.5699(13)
_cell_angle_beta                 84.3897(14)
_cell_angle_gamma                77.4603(13)
_cell_formula_units_Z            2
_cell_length_a                   11.4558(5)
_cell_length_b                   12.2566(5)
_cell_length_c                   18.7593(8)
_cell_measurement_reflns_used    9852
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.128
_cell_measurement_theta_min      2.378
_cell_volume                     2558.22(19)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      294.07
_diffrn_detector                 'Photon 100 detector'
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'Quazar multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.0402
_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       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            45491
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         2.042
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    1.727
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0731 before and 0.0503 after correction.
The Ratio of minimum to maximum transmission is 0.9157.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_description       block
_exptl_crystal_F_000             1130
_exptl_crystal_size_max          0.355
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.122
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         10059
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0288
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0267P)^2^+0.3972P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0552
_refine_ls_wR_factor_ref         0.0593
_reflns_number_gt                8499
_reflns_number_total             10059
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra27473k2.cif
_cod_data_source_block           mo_erdbm_0m_a
_cod_database_code               7228749
_shelxl_version_number           2013-4
_shelx_estimated_absorpt_t_max   0.817
_shelx_estimated_absorpt_t_min   0.579
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8C(H8C), C12(H12), C22(H22), C15B(H15B), C1C(H1C), C32(H32), C11B(H11B),
 C8B(H8B), C15C(H15C), C8A(H8A), C1B(H1B), C16(H16), C24(H24), C26(H26),
 C5C(H5C), C1A(H1A), C36(H36), C14B(H14B), C25(H25), C33(H33), C12B(H12B),
 C14(H14), C23(H23), C13(H13), C13B(H13B), C2C(H2C), C14C(H14C), C5A(H5A),
 C15(H15), C15A(H15A), C3A(H3A), C2B(H2B), C4C(H4C), C35(H35), C3C(H3C),
 C13C(H13C), C4A(H4A), C11C(H11C), C34(H34), C5B(H5B), C14A(H14A), C2A(H2A),
 C3B(H3B), C12C(H12C), C11A(H11A), C13A(H13A), C12A(H12A), C4B(H4B)
;
_shelx_res_checksum              42957
_olex2_submission_special_instructions 'No special instructions were received'