Broadband blue light emissions of one-dimensional hybrid Cu(I) halides with ultrahigh anti -water stability.
Lin, Na; Li, Yun-Xia; Liu, Yu; Sun, Kai-Qi; Zhang, Hong-Yan; Lei, Xiao-Wu; Chen, Zhi-Wei; Dalton transactions (Cambridge, England : 2003) 53 (2024) 16577–16584; doi:10.1039/d4dt02072c

data_7717052
_publ_section_title
;
 Broadband blue light emissions of one-dimensional hybrid Cu(I) halides
 with ultrahigh anti -water stability.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16577
_journal_page_last               16584
_journal_paper_doi               10.1039/d4dt02072c
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'Br2 Cu, C2 H7 N'
_chemical_formula_sum            'C2 H7 Br2 Cu N'
_chemical_formula_weight         268.45
_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
_audit_creation_date             2023-11-01
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-07-02 deposited with the CCDC.	2024-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.583(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.0905(3)
_cell_length_b                   8.8163(5)
_cell_length_c                   11.5467(6)
_cell_measurement_reflns_used    2728
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      30.17
_cell_measurement_theta_min      2.92
_cell_volume                     614.59(6)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6960
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.024
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         2.916
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    16.419
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.4677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1407 before and 0.0623 after correction.
The Ratio of minimum to maximum transmission is 0.6268.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear bluish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.901
_exptl_crystal_description       block
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       0.0193(6)
_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   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_number_reflns         1097
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0236
_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^)+(0.0172P)^2^+0.6003P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0488
_refine_ls_wR_factor_ref         0.0518
_reflns_Friedel_coverage         0.000
_reflns_number_gt                924
_reflns_number_total             1097
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02072c2.cif
_cod_data_source_block           231027_1248_0m_a
_cod_depositor_comments
'Adding full bibliography for 7717050--7717052.cif.'
_cod_database_code               7717052
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.291
_shelx_estimated_absorpt_t_min   0.243
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H4,H5), C2(H7,H6)
2.b Idealised Me refined as rotating group:
 N1(H2,H3,H1)
;
_shelx_res_checksum              14859
_shelx_hkl_checksum              89061
_olex2_submission_special_instructions 'No special instructions were received'