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_4514518
_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         'Br5 Cu2, 3(C4 H12 N)'
_chemical_formula_sum            'C12 H36 Br5 Cu2 N3'
_chemical_formula_weight         749.07
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2017-10-18
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 94.826(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.2576(13)
_cell_length_b                   11.3297(10)
_cell_length_c                   15.2584(14)
_cell_measurement_reflns_used    1613
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.2280
_cell_measurement_theta_min      4.4290
_cell_volume                     2456.0(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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean 10.4070
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measurement_details
;
  1 omega  -21.00   61.00   1.0000   14.9400
omega____ theta____ kappa____ phi______ frames
    -      -11.7947   37.0000   60.0000 82

  2 omega  -68.00   20.00   1.0000   14.9400
omega____ theta____ kappa____ phi______ frames
    -      -11.7947  -19.0000   60.0000 88

  3 omega   62.00   97.00   1.0000   14.9400
omega____ theta____ kappa____ phi______ frames
    -       11.9900  178.0000   90.0000 35
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0452169000
_diffrn_orient_matrix_UB_12      -0.0262593000
_diffrn_orient_matrix_UB_13      0.0063933000
_diffrn_orient_matrix_UB_21      0.0034457000
_diffrn_orient_matrix_UB_22      0.0179926000
_diffrn_orient_matrix_UB_23      0.0446866000
_diffrn_orient_matrix_UB_31      -0.0208259000
_diffrn_orient_matrix_UB_32      -0.0539437000
_diffrn_orient_matrix_UB_33      0.0117848000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_av_unetI/netI     0.0942
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.871
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6418
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.871
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.408
_diffrn_reflns_theta_min         2.868
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    9.866
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21816
_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    2.026
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod_like
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.79
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.004
_refine_diff_density_min         -1.337
_refine_diff_density_rms         0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         2965
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1090
_refine_ls_R_factor_gt           0.0639
_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^)+(0.0604P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1274
_refine_ls_wR_factor_ref         0.1583
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1872
_reflns_number_total             2965
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            1.cif
_cod_data_source_block           shuqinchen_1
_cod_database_code               4514518
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H Br Cu N'
_shelx_estimated_absorpt_t_max   0.589
_shelx_estimated_absorpt_t_min   0.048
_reflns_odcompleteness_completeness 99.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C1(H1A,H1B,H1C), C3(H3A,
 H3B,H3C), C5(H5A,H5B,H5C)
;
_olex2_submission_special_instructions 'No special instructions were received'