Thermochromic and Mechanochromic Luminescence Umpolung in Isostructural Metal-Organic Frameworks Based on Cu6I6 Clusters.
Deshmukh, Mahesh S.; Yadav, Ashok; Pant, Rakesh; Boomishankar, Ramamoorthy; Inorganic chemistry 54 (2015) 1337–1345; doi:10.1021/ic502207f

data_4342251
_publ_section_title
;
 Thermochromic and Mechanochromic Luminescence Umpolung in Isostructural
 Metal-Organic Frameworks Based on Cu6I6 Clusters.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1337
_journal_page_last               1345
_journal_paper_doi               10.1021/ic502207f
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C28 H21 Cu I N3 Si'
_chemical_formula_weight         618.01
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
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_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6679(18)
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_cell_measurement_reflns_used    8452
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      2.28
_cell_volume                     2597.1(8)
_computing_cell_refinement       'Bruker SAINT'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Smart Apex Duo'
_diffrn_measurement_method       'Omega and Phi Scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0782
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
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_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            45589
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         4.150
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.097
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_description       rod
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.556
_refine_diff_density_min         -1.021
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         6422
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0352
_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^)+(0.0361P)^2^+1.3459P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0841
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_reflns_number_gt                4928
_reflns_number_total             6422
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           TRI1_a
_cod_depositor_comments
'Adding full bibliography for 4342249--4342255.cif.'
_cod_database_code               4342251
_shelxl_version_number           2013-3
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