A Family of Highly Efficient CuI-Based Lighting Phosphors Prepared by a Systematic, Bottom-up Synthetic Approach.
Liu, Wei; Fang, Yang; Wei, George Z.; Teat, Simon J.; Xiong, Kecai; Hu, Zhichao; Lustig, William P.; Li, Jing; Journal of the American Chemical Society 137 (2015) 9400–9408; doi:10.1021/jacs.5b04840

data_4124142
_publ_section_title
;
 A Family of Highly Efficient CuI-Based Lighting Phosphors Prepared by a
 Systematic, Bottom-up Synthetic Approach.
;
_journal_issue                   29
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9400
_journal_page_last               9408
_journal_paper_doi               10.1021/jacs.5b04840
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'C4 H3 Br Cu I N2'
_chemical_formula_sum            'C4 H3 Br Cu I N2'
_chemical_formula_weight         349.43
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   8.437(2)
_cell_length_b                   21.875(6)
_cell_length_c                   16.757(4)
_cell_measurement_temperature    296(2)
_cell_volume                     3092.7(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15540
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    11.898
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.2547
_exptl_absorpt_correction_type   multi-scanq
_exptl_absorpt_process_details   'SADABS, Sheldrick (2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.002
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.070
_refine_diff_density_min         -1.176
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       0.00229(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         2059
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0260
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0307P)^2^+10.5394P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0635
_refine_ls_wR_factor_ref         0.0655
_reflns_number_gt                1825
_reflns_number_total             2059
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b04840_si_004.cif
_cod_data_source_block           wl6_75a
_cod_depositor_comments
'Adding full bibliography for 4124139--4124146.cif.'
_cod_original_cell_volume        3092.6(14)
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_database_code               4124142