Highly Efficient and Very Robust Blue-Excitable Yellow Phosphors Built on Multiple-Stranded One-Dimensional Inorganic-Organic Hybrid Chains
Fang, Yang; Sojdak, Christopher A.; Dey, Gangotri; Teat, Simon; Li, Mingxing; Cotlet, Mircea; Zhu, Kun; Liu, Wei; Wang, Lu; O'Carroll, Deirdre; Li, Jing; Chemical Science  (2019) –; doi:10.1039/C9SC00970A

data_1550904
_publ_section_title
;
 Highly Efficient and Very Robust Blue-Excitable Yellow Phosphors Built on
 Multiple-Stranded One-Dimensional Inorganic-Organic Hybrid Chains
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC00970A
_journal_year                    2019
_chemical_formula_sum            'C16 H16 Cu I N6'
_chemical_formula_weight         482.79
_space_group_crystal_system      tetragonal
_space_group_IT_number           112
_space_group_name_Hall           'P -4 2c'
_space_group_name_H-M_alt        'P -4 2 c'
_symmetry_space_group_name_Hall  'P -4 2c'
_symmetry_space_group_name_H-M   'P -4 2 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'Dual space'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2019-01-05 deposited with the CCDC.    2019-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8410(8)
_cell_length_b                   13.8410(8)
_cell_length_c                   8.7594(6)
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.0817
_cell_measurement_theta_min      3.0006
_cell_volume                     1678.07(18)
_computing_cell_refinement       'Bruker SAINT v8.38a'
_computing_data_collection       'Bruker APEX 3'
_computing_data_reduction        'Bruker SAINT v8.38a'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 with PHOTONII detector'
_diffrn_measurement_method       '\w/\q shutterless scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            23851
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        27.706
_diffrn_reflns_theta_max         32.103
_diffrn_reflns_theta_min         1.604
_diffrn_source                   'Advanced Light Source station 11.3.1'
_exptl_absorpt_coefficient_mu    3.951
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2 Bruker AXS Madison WI USA'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.911
_exptl_crystal_description       needle
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.683
_refine_diff_density_min         -1.714
_refine_diff_density_rms         0.168
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.45(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.256
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         2273
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.253
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+13.8473P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1101
_reflns_Friedel_coverage         0.752
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                2134
_reflns_number_total             2273
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc00970a2.cif
_cod_data_source_block           cs1-14d_e
_cod_original_cell_volume        1678.1(2)
_cod_database_code               1550904
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.315
_shelx_estimated_absorpt_t_max   0.962
_shelx_res_checksum              25232