Halocuprate(i) zigzag chain structures with N-methylated DABCO cations - bright metal-centered luminescence and thermally activated color shifts.
Maderlehner, Sebastian; Leitl, Markus J.; Yersin, Hartmut; Pfitzner, Arno; Dalton transactions (Cambridge, England : 2003) 44 (2015) 19305–19313; doi:10.1039/c5dt02709h

data_7036758
_publ_section_title
;
 Halocuprate(i) zigzag chain structures with N-methylated DABCO cations -
 bright metal-centered luminescence and thermally activated color shifts.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              19305
_journal_page_last               19313
_journal_paper_doi               10.1039/c5dt02709h
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C8 H18 Br4 Cu2 N2'
_chemical_formula_sum            'C8 H18 Br4 Cu2 N2'
_chemical_formula_weight         588.96
_chemical_name_systematic
'1,4-dimethyl-1,4-diazoniabicyclo[2.2.2]octane catena-tetra-\m-bromodicuprate(I)'
_chemical_properties_physical    Air-sensitive
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-09-07 deposited with the CCDC.
2015-10-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 93.93(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.169(4)
_cell_length_b                   10.916(6)
_cell_length_c                   15.349(6)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      52.0
_cell_measurement_theta_min      4.0
_cell_volume                     1532.7(12)
_computing_data_collection       'X-Area 1.26.6.1, STOE & Cie GmbH'
_computing_molecular_graphics
'Endeavour, Version 1.7e, Crystal Impact GbR, Bonn, 2010'
_computing_publication_material
'WinGX 1.80.03, L. Farrugia, J. Appl. Crystallogr. 1999, 32, 837-838'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'STOE IPDS I'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0286
_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       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18384
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    13.180
_exptl_absorpt_correction_T_max  0.5900
_exptl_absorpt_correction_T_min  0.4752
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'X-RED32, STOE & Cie GmbH, Darmstadt, 2004, X-SHAPE, STOE & Cie GmbH, Darmstadt, 1999'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1112
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'solvothermal synthesis'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2821
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0394P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0665
_refine_ls_wR_factor_ref         0.0698
_reflns_number_gt                2285
_reflns_number_total             2821
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt02709h2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
'Adding full bibliography for 7036758--7036759.cif.'
_cod_database_code               7036758