The 3D [(Cu2Br2){μ-EtS(CH2)4SEt}]n material: a rare example of a coordination polymer exhibiting triplet-triplet annihilation.
Bonnot, Antoine; Karsenti, Paul-Ludovic; Juvenal, Frank; Golz, Christopher; Strohmann, Carsten; Fortin, Daniel; Knorr, Michael; Harvey, Pierre D.; Physical chemistry chemical physics : PCCP 18 (2016) 24845–24849; doi:10.1039/c6cp04728a

data_7226364
_publ_section_title
;
 The 3D [(Cu2Br2){\m-EtS(CH2)4SEt}]n material: a rare example of a
 coordination polymer exhibiting triplet-triplet annihilation.
;
_journal_issue                   36
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              24845
_journal_page_last               24849
_journal_paper_doi               10.1039/c6cp04728a
_journal_volume                  18
_journal_year                    2016
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C59 H89 Cu4 I4 N1 S4'
_chemical_formula_sum            'C59 H89 Cu4 I4 N S4'
_chemical_formula_weight         1702.31
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2015-08-14T09:31:55-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2016-02-01 deposited with the CCDC.
2016-08-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.373(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9745(5)
_cell_length_b                   20.6966(8)
_cell_length_c                   26.9669(11)
_cell_measurement_reflns_used    9786
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      70.6185
_cell_measurement_theta_min      3.3116
_cell_measurement_wavelength     1.54186
_cell_volume                     6612.0(5)
_computing_cell_refinement       'SAINT V8.27B integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '\f or \w oscillation scans'
_diffrn_orient_matrix_type       'x-axis to radiation source'
_diffrn_orient_matrix_UB_11      -0.42429E-1
_diffrn_orient_matrix_UB_12      -0.161012E-3
_diffrn_orient_matrix_UB_13      -0.347744E-1
_diffrn_orient_matrix_UB_21      0.24528E-1
_diffrn_orient_matrix_UB_22      0.454602E-1
_diffrn_orient_matrix_UB_23      -0.482189E-2
_diffrn_orient_matrix_UB_31      0.687148E-1
_diffrn_orient_matrix_UB_32      -0.163266E-1
_diffrn_orient_matrix_UB_33      -0.130833E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.1859
_diffrn_reflns_av_unetI/netI     0.1811
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            35711
_diffrn_reflns_reduction_process
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        70
_diffrn_reflns_theta_max         71.05
_diffrn_reflns_theta_min         2.7
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    17.55
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.36
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.71
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3368
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.838
_refine_diff_density_min         -2.144
_refine_diff_density_rms         0.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         12490
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.1771
_refine_ls_R_factor_gt           0.1052
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1498P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2583
_refine_ls_wR_factor_ref         0.302
_reflns_number_gt                6370
_reflns_number_total             12490
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c6cp04728a2.cif
_cod_data_source_block           cu_harvey_ab_cp_7_d_0m
_cod_depositor_comments
'Adding full bibliography for 7226363--7226364.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7226364