Systematic regulation of ligands realizes the transition of luminescence color cuprous iodide inorganic–organic hybrid materials from blue to green light
Shao, Juan-Juan; Ni, Jian-Ling; Chen, Wei-Min; Liu, Peng-Lai; Mensah, Abraham; Chen, Li-Zhuang; Wang, Fang-Ming; New Journal of Chemistry 47 (2023) 2556–2564; doi:10.1039/D2NJ04044A

data_7062182
_publ_section_title
;
 Systematic regulation of ligands realizes the transition of luminescence
 color cuprous iodide inorganic--organic hybrid materials from blue to
 green light
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2556
_journal_page_last               2564
_journal_paper_doi               10.1039/D2NJ04044A
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C16 H32 Br2 Cu2 I4 N4'
_chemical_formula_sum            'C16 H32 Br2 Cu2 I4 N4'
_chemical_formula_weight         1074.95
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2020-08-03
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;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2022-03-31 deposited with the CCDC.	2022-11-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.732(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.1560(2)
_cell_length_b                   21.1757(5)
_cell_length_c                   8.8306(2)
_cell_measurement_reflns_used    3711
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.14
_cell_measurement_theta_min      3.31
_cell_volume                     1416.73(6)
_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    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9386
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.017
_diffrn_reflns_theta_min         3.808
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.691
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.520
_exptl_crystal_description       block
_exptl_crystal_F_000             992
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_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2769
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0262P)^2^+5.2476P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0743
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2378
_reflns_number_total             2769
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj04044a2.cif
_cod_data_source_block           2222
_cod_depositor_comments
'Adding full bibliography for 7062180--7062183.cif.'
_cod_database_code               7062182
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C2(H2A,H2B), C4(H4A,H4B), C1(H1A,H1B), C5(H5A,H5B), C3(H3A,H3B),
 C7(H7A,H7B), C8(H8A,H8B)
;
_shelx_res_checksum              95469
_olex2_submission_special_instructions 'No special instructions were received'