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_7036759
_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         'C32 H72 Cu8 I16 N8'
_chemical_formula_sum            'C32 H72 Cu8 I16 N8'
_chemical_formula_weight         3107.69
_chemical_name_systematic
'1,4-dimethyl-1,4-diazoniabicyclo[2.2.2]octane catena-tetra-\m-iododicuprate(I)'
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-09-07 deposited with the CCDC.
2015-10-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.0110(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.8121(2)
_cell_length_b                   9.41300(10)
_cell_length_c                   22.9117(3)
_cell_measurement_reflns_used    458
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      41.5
_cell_measurement_theta_min      0
_cell_volume                     3410.16(7)
_computing_data_collection
'CrysalisPro, Agilent, Version 1.171.35.11, 2011'
_computing_molecular_graphics
'Endeavour, Version 1.7e, Crystal Impact, 2010'
_computing_publication_material  'WinGX, 1.80.03, L. Farrugia, 1999'
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_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'xcalibur gemini ruby ultra'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_laue_measured_fraction_full 0.997
_diffrn_reflns_laue_measured_fraction_max 0.932
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            21747
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.704
_diffrn_reflns_theta_min         3.083
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    9.717
_exptl_absorpt_correction_T_max  0.3778
_exptl_absorpt_correction_T_min  0.2200
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysalisPro, Agilent, Version 1.171.35.11, 2011'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.027
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2800
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'solvothermal synthesis'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.069
_refine_diff_density_min         -1.029
_refine_diff_density_rms         0.181
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         14978
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0302P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0759
_reflns_Friedel_coverage         0.891
_reflns_friedel_fraction_full    0.999
_reflns_friedel_fraction_max     0.935
_reflns_number_gt                14875
_reflns_number_total             14978
_reflns_threshold_expression     'I > 2\s(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               7036759
_shelxl_version_number           2013-4
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