Phosphorescence quantum yield enhanced by intermolecular hydrogen bonds in Cu4I4 clusters in the solid state.
Mazzeo, Paolo P.; Maini, Lucia; Petrolati, Alex; Fattori, Valeria; Shankland, Kenneth; Braga, Dario; Dalton transactions (Cambridge, England : 2003) 43 (2014) 9448–9455; doi:10.1039/c4dt00218k

data_7031190
_publ_section_title
;
 Phosphorescence quantum yield enhanced by intermolecular hydrogen bonds
 in Cu4I4 clusters in the solid state.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9448
_journal_page_last               9455
_journal_paper_doi               10.1039/c4dt00218k
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C28 H52 Cu4 I4 N4 O4'
_chemical_formula_weight         1270.50
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.38(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   37.444(4)
_cell_length_b                   12.2662(8)
_cell_length_c                   20.000(2)
_cell_measurement_reflns_used    4186
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3060
_cell_measurement_theta_min      2.6384
_cell_volume                     8431.7(15)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1340
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.838
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_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  0.0720
_diffrn_reflns_av_sigmaI/netI    0.1412
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            21503
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.37
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    4.953
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63350
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.002
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4864
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.842
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.184
_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     382
_refine_ls_number_reflns         9738
_refine_ls_number_restraints     245
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1866
_refine_ls_R_factor_gt           0.0972
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0730P)^2^+109.8736P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1945
_refine_ls_wR_factor_ref         0.2378
_reflns_number_gt                4912
_reflns_number_total             9738
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4dt00218k2.cif
_cod_data_source_block           5b
_cod_depositor_comments
'Adding full bibliography for 7031187--7031190.cif.'
_cod_original_cell_volume        8431(1)
_cod_database_code               7031190