A zero-dimensional hybrid copper(I) bromide single crystal with highly efficient green emission.
Gao, Yingui; Xu, Zhihuang; Ye, Liwang; Wang, Yuanjie; Zhuang, Xinxin; Physical chemistry chemical physics : PCCP 26 (2024) 2472–2477; doi:10.1039/d3cp05140d

data_7247880
_publ_section_title
;
 A zero-dimensional hybrid copper(I) bromide single crystal with highly
 efficient green emission.
;
_journal_issue                   3
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              2472
_journal_page_last               2477
_journal_paper_doi               10.1039/d3cp05140d
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'Br6 Cu2, 2(Br), 2(C6 H18 N3), 2(H2 O)'
_chemical_formula_sum            'C12 H40 Br8 Cu2 N6 O2'
_chemical_formula_weight         1066.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-05-09
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_audit_update_record
;
2023-05-09 deposited with the CCDC.	2023-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.6360(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.85500(10)
_cell_length_b                   11.8895(2)
_cell_length_c                   14.0612(2)
_cell_measurement_reflns_used    7165
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.7010
_cell_measurement_theta_min      4.8640
_cell_volume                     1467.26(4)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9870
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.476
_diffrn_reflns_theta_min         4.889
_exptl_absorpt_coefficient_mu    14.734
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.415
_exptl_crystal_description       prism
_exptl_crystal_F_000             1016
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.536
_refine_diff_density_min         -1.807
_refine_diff_density_rms         0.408
_refine_ls_extinction_coef       0.0227(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         2969
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0632
_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^)+(0.1344P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1661
_refine_ls_wR_factor_ref         0.1769
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2737
_reflns_number_total             2969
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cp05140d2.cif
_cod_data_source_block           1_auto
_cod_depositor_comments          'Adding full bibliography for 7247880.cif.'
_cod_database_code               7247880
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.008
_shelx_estimated_absorpt_t_min   0.008
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups, All N(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O1(H1E,H1F)
2.b Ternary CH refined with riding coordinates:
 N2(H2)
2.c Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C5(H5A,H5B), C3(H3D,H3E), C1(H1C,H1D), C2(H2A,H2B), C6(H6A,H6B),
 C4(H4A,H4B)
2.d Idealised Me refined as rotating group:
 N3(H3A,H3B,H3C)
;
_shelx_res_checksum              68079
_olex2_submission_special_instructions 'No special instructions were received'