Efficient Dual-Band White-Light Emission with High Color Rendering from Zero-Dimensional Organic Copper Iodide.
Lian, Linyuan; Zhang, Peng; Liang, Guijie; Wang, Song; Wang, Xi; Wang, Ya; Zhang, Xiuwen; Gao, Jianbo; Zhang, Daoli; Gao, Liang; Song, Haisheng; Chen, Rong; Lan, Xinzheng; Liang, Wenxi; Niu, Guangda; Tang, Jiang; Zhang, Jianbing; ACS applied materials & interfaces 13 (2021) 22749–22756; doi:10.1021/acsami.1c03881

data_4518687
_publ_section_title
;
 Efficient Dual-Band White-Light Emission with High Color Rendering from
 Zero-Dimensional Organic Copper Iodide.
;
_journal_issue                   19
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              22749
_journal_page_last               22756
_journal_paper_doi               10.1021/acsami.1c03881
_journal_volume                  13
_journal_year                    2021
_chemical_formula_sum            'C16 H36 Cu I2 N'
_chemical_formula_weight         559.80
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 125.301(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0685(2)
_cell_length_b                   21.21930(10)
_cell_length_c                   14.4387(5)
_cell_measurement_reflns_used    4537
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.90
_cell_measurement_theta_min      3.2
_cell_volume                     2267.53(11)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24124
_diffrn_reflns_theta_full        73.90
_diffrn_reflns_theta_max         73.90
_diffrn_reflns_theta_min         4.17
_exptl_absorpt_coefficient_mu    22.669
_exptl_absorpt_correction_T_max  0.2102
_exptl_absorpt_correction_T_min  0.2102
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.181
_refine_diff_density_min         -2.370
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       0.00080(7)
_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   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         4537
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0431
_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^)+(0.0683P)^2^+5.3710P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1238
_reflns_number_gt                4236
_reflns_number_total             4537
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am1c03881_si_001.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'multi_scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 4518687.cif.
;
_cod_original_cell_volume        2267.53(9)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4518687