Enhancing the sensitization efficiency of erbium doped organic complexes by heavy halogen substitution
Hu, J. X.; Karamshuk, S.; Gorbaciova, J.; Ye, H. Q.; Lu, H.; Zhang, Y. P.; Zheng, Y. X.; Liang, X.; Motevalli, M.; Abrahams, I.; Hernández, I.; Wyatt, P. B.; Gillin, W. P.; Journal of Materials Chemistry C 6 (2018) 7012–; doi:10.1039/C8TC00971F

data_7237300
_publ_section_title
;
 Enhancing the sensitization efficiency of erbium doped organic complexes
 by heavy halogen substitution
;
_journal_issue                   26
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              7012
_journal_paper_doi               10.1039/C8TC00971F
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'C26  N2  O2  F14  S2  Zn1  Br2'
_chemical_formula_sum            'C26 Br2 F14 N2 O2 S2 Zn'
_chemical_formula_weight         927.59
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2018-01-28T16:42:38-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2018-02-16 deposited with the CCDC.
2018-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                117.280(18)
_cell_angle_beta                 94.333(13)
_cell_angle_gamma                104.573(5)
_cell_formula_units_Z            2
_cell_length_a                   7.7699(18)
_cell_length_b                   13.996(3)
_cell_length_c                   14.391(4)
_cell_measurement_reflns_used    4078
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5116
_cell_measurement_theta_min      2.758
_cell_measurement_wavelength     0.71073
_cell_volume                     1312.6(6)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker Instrument Service v2013.12.0.0'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.26
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0765
_diffrn_reflns_av_unetI/netI     0.1011
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.26
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20198
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.26
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.984
_diffrn_reflns_theta_min         1.633
_exptl_absorpt_coefficient_mu    4.274
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_crystal_colour            'translucent light yellow'
_exptl_crystal_density_diffrn    2.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       shard
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.836
_refine_diff_density_min         -1.084
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     443
_refine_ls_number_reflns         6136
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0622
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0782P)^2^+3.3961P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.146
_refine_ls_wR_factor_ref         0.1671
_reflns_Friedel_coverage         0
_reflns_number_gt                3912
_reflns_number_total             6136
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc00971f2.cif
_cod_data_source_block           shelx
_cod_database_code               7237300
_shelx_res_checksum              62637