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_4514521
_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(C3H7)4][CuBr2]'
_chemical_formula_sum            'C12 H28 Br2 Cu N'
_chemical_formula_weight         409.71
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-10-13
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 91.001(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.9036(11)
_cell_length_b                   7.5883(14)
_cell_length_c                   13.0176(13)
_cell_measurement_reflns_used    1081
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.3320
_cell_measurement_theta_min      4.5210
_cell_volume                     879.4(2)
_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 0.997
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details
;
  1 omega  -70.00    4.00   1.0000   10.3700
omega____ theta____ kappa____ phi______ frames
    -      -11.7947  -37.0000 -180.0000 74

  2 omega -101.00  -59.00   1.0000   10.3700
omega____ theta____ kappa____ phi______ frames
    -      -11.7947 -178.0000  -90.0000 42

  3 omega  -11.00   25.00   1.0000   10.3700
omega____ theta____ kappa____ phi______ frames
    -       11.9900   37.0000 -180.0000 36

  4 omega  -56.00  -13.00   1.0000   10.3700
omega____ theta____ kappa____ phi______ frames
    -       11.9900  -37.0000   90.0000 43

  5 omega  -15.00   11.00   1.0000   10.3700
omega____ theta____ kappa____ phi______ frames
    -       11.9900  104.0000  -16.0000 26
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0158830000
_diffrn_orient_matrix_UB_12      0.0845907000
_diffrn_orient_matrix_UB_13      -0.0203192000
_diffrn_orient_matrix_UB_21      -0.0147555000
_diffrn_orient_matrix_UB_22      0.0384161000
_diffrn_orient_matrix_UB_23      0.0484499000
_diffrn_orient_matrix_UB_31      0.0766640000
_diffrn_orient_matrix_UB_32      -0.0101001000
_diffrn_orient_matrix_UB_33      0.0145372000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_unetI/netI     0.0647
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4498
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         3.528
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.767
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39624
_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    1.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate_like
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.98
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         1964
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1264
_refine_ls_R_factor_gt           0.0586
_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^)+(0.0680P)^2^+0.1115P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1300
_refine_ls_wR_factor_ref         0.1694
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1015
_reflns_number_total             1964
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            3-2.cif
_cod_data_source_block           chenshuqin_3-2
_cod_database_code               4514521
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H N Br Cu'
_shelx_estimated_absorpt_t_max   0.545
_shelx_estimated_absorpt_t_min   0.070
_reflns_odcompleteness_completeness 99.64
_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.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C4(H4A,H4B), C5(H5A,H5B)
2.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C6(H6A,H6B,H6C)
;
_olex2_submission_special_instructions 'No special instructions were received'