Family of Highly Luminescent Pure Ionic Copper(I) Bromide Based Hybrid Materials.
Chen, Shuqin; Gao, Jianmei; Chang, Junyu; Li, Yanqi; Huangfu, Changxin; Meng, Hu; Wang, Yu; Xia, Guangjie; Feng, Liang; ACS applied materials & interfaces 11 (2019) 17513–17520; doi:10.1021/acsami.9b02418

data_4514520
_publ_section_title
;
 Family of Highly Luminescent Pure Ionic Copper(I) Bromide Based Hybrid
 Materials.
;
_journal_issue                   19
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              17513
_journal_page_last               17520
_journal_paper_doi               10.1021/acsami.9b02418
_journal_volume                  11
_journal_year                    2019
_chemical_formula_moiety         '[N(C4H9)3CH3]2[Cu4Br6]'
_chemical_formula_sum            'C26 H60 Br6 Cu4 N2'
_chemical_formula_weight         1134.38
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-11-05
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_cell_angle_alpha                73.838(10)
_cell_angle_beta                 84.077(9)
_cell_angle_gamma                88.098(9)
_cell_formula_units_Z            2
_cell_length_a                   10.0193(11)
_cell_length_b                   11.1991(12)
_cell_length_c                   19.364(2)
_cell_measurement_reflns_used    2008
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.7650
_cell_measurement_theta_min      3.2180
_cell_volume                     2075.7(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 10.4070
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega   26.00   63.00   1.0000   41.3900
omega____ theta____ kappa____ phi______ frames
    -      -11.7947   77.0000  -90.0000 37

  2 omega  -99.00  -42.00   1.0000   41.3900
omega____ theta____ kappa____ phi______ frames
    -      -11.7947 -178.0000  -30.0000 57

  3 omega   38.00   65.00   1.0000   41.3900
omega____ theta____ kappa____ phi______ frames
    -       11.9119   77.0000 -150.0000 27

  4 omega  -59.00   40.00   1.0000   41.3900
omega____ theta____ kappa____ phi______ frames
    -       11.9119  -57.0000 -150.0000 99

  5 omega   49.00   76.00   1.0000   41.3900
omega____ theta____ kappa____ phi______ frames
    -       11.9119   37.0000  -60.0000 27

  6 omega  -22.00   18.00   1.0000   41.3900
omega____ theta____ kappa____ phi______ frames
    -       11.9119   77.0000 -150.0000 40

  7 omega   -8.00   83.00   1.0000   41.3900
omega____ theta____ kappa____ phi______ frames
    -       11.9119   57.0000    0.0000 91
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0108068000
_diffrn_orient_matrix_UB_12      -0.0541903000
_diffrn_orient_matrix_UB_13      -0.0120083000
_diffrn_orient_matrix_UB_21      -0.0559721000
_diffrn_orient_matrix_UB_22      -0.0286134000
_diffrn_orient_matrix_UB_23      0.0235644000
_diffrn_orient_matrix_UB_31      -0.0426157000
_diffrn_orient_matrix_UB_32      0.0243535000
_diffrn_orient_matrix_UB_33      -0.0277308000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1179
_diffrn_reflns_av_unetI/netI     0.1858
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16393
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.793
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    7.814
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate_like
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.84
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.694
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         7290
_refine_ls_number_restraints     388
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.1911
_refine_ls_R_factor_gt           0.0654
_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^)+(0.0391P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1312
_refine_ls_wR_factor_ref         0.1864
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2638
_reflns_number_total             7290
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            5.cif
_cod_data_source_block           chenshuqin_5
_cod_original_cell_volume        2075.8(4)
_cod_database_code               4514520
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H Cu N Br'
_shelx_estimated_absorpt_t_max   0.509
_shelx_estimated_absorpt_t_min   0.059
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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. Restrained distances
 C26-C25 = C16-C15 = C17-C16 = C18-C17
 1.51 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B),
 C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C15(H15A,H15B), C16(H16A,H16B),
  C17(H17A,H17B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C23(H23A,
 H23B), C24(H24A,H24B), C25(H25A,H25B)
4.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C9(H9A,H9B,H9C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C18(H18A,H18B,H18C), C22(H22A,H22B,H22C), C26(H26A,H26B,
 H26C)
;
_shelx_res_checksum              96235
_shelx_hkl_checksum              60367
_olex2_submission_special_instructions 'No special instructions were received'