Water-Stable Zero-Dimensional (C4H9)4NCuCl2 Single Crystal with Highly Efficient Broadband Green Emission
Peng, Hui; Wang, Xinxin; Tian, Ye; Dong, Tiantian; Xiao, Yonghao; Huang, Tao; Guo, Yongchang; Wang, Jianping; Zou, Bingsuo; The Journal of Physical Chemistry Letters  (2021) 6639–6647; doi:10.1021/acs.jpclett.1c01794

data_8000511
_publ_section_title
;
 Water-Stable Zero-Dimensional (C4H9)4NCuCl2 Single Crystal with Highly
 Efficient Broadband Green Emission
;
_journal_name_full               'The Journal of Physical Chemistry Letters'
_journal_page_first              6639
_journal_page_last               6647
_journal_paper_doi               10.1021/acs.jpclett.1c01794
_journal_year                    2021
_chemical_formula_moiety         'Cl2 Cu, C16 H36 N'
_chemical_formula_sum            'C16 H36 Cl2 Cu N'
_chemical_formula_weight         376.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-11-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 92.691(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0039(3)
_cell_length_b                   9.7799(2)
_cell_length_c                   15.7239(4)
_cell_measurement_reflns_used    11327
_cell_measurement_temperature    170.01(10)
_cell_measurement_theta_max      30.8430
_cell_measurement_theta_min      2.5750
_cell_volume                     1997.51(8)
_computing_cell_refinement       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.868
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
--------------------------------------------------------------------------
  1  \w    -52.00 -26.00   0.50    3.00    --    5.00  45.00 150.00   52
  2  \w     35.00  62.00   0.50    3.00    --    5.00  45.00  90.00   54
  3  \w    -36.00 -10.00   0.50    3.00    --    5.00  45.00  90.00   52
  4  \w     57.00  83.00   0.50    3.00    --    5.00  45.00  60.00   52
  5  \w     41.00  66.00   0.50    3.00    --    5.00  45.00  30.00   50
  6  \w     -5.00  62.00   0.50    3.00    --  -11.60  45.00   0.00  134
  7  \w   -101.00  74.00   0.50    3.00    --  -11.60  45.00  90.00  350
  8  \w   -101.00  77.00   0.50    3.00    --  -11.60  45.00 150.00  356
  9  \w     17.00  43.00   0.50    3.00    --  -11.60  45.00 -14.74   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0340317000
_diffrn_orient_matrix_UB_12      0.0503554000
_diffrn_orient_matrix_UB_13      -0.0175551000
_diffrn_orient_matrix_UB_21      0.0339214000
_diffrn_orient_matrix_UB_22      0.0521741000
_diffrn_orient_matrix_UB_23      0.0154078000
_diffrn_orient_matrix_UB_31      0.0259157000
_diffrn_orient_matrix_UB_32      -0.0019447000
_diffrn_orient_matrix_UB_33      -0.0386565000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0141
_diffrn_reflns_av_unetI/netI     0.0092
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.868
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16296
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.868
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.995
_diffrn_reflns_theta_min         2.594
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.354
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.45i (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_description       plate
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         2768
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0223
_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^)+(0.0339P)^2^+0.7593P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0646
_refine_ls_wR_factor_ref         0.0654
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2576
_reflns_number_total             2768
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jz1c01794_si_002.cif
_cod_data_source_block           mx8896a
_cod_database_code               8000511
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHNCuCl
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B)
2.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C8(H8A,H8B,H8C)
;
_shelx_res_checksum              56828
_shelx_hkl_checksum              11865
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.289
_oxdiff_exptl_absorpt_empirical_full_min 0.810