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_7226363
_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         'C22 H22 Cu2 I2 S2'
_chemical_formula_sum            'C36 H50 Cu4 I4 N S3'
_chemical_formula_weight         1354.71
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc1kp0js
_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             2014-12-17T09:53:18-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2016-01-26 deposited with the CCDC.
2016-08-24 downloaded from the CCDC.
;
_cell_angle_alpha                76.503(3)
_cell_angle_beta                 78.200(3)
_cell_angle_gamma                83.064(3)
_cell_formula_units_Z            2
_cell_length_a                   12.773(2)
_cell_length_b                   13.042(2)
_cell_length_c                   13.810(2)
_cell_measurement_reflns_used    9493
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.4766
_cell_measurement_theta_min      2.4433
_cell_measurement_wavelength     0.71073
_cell_volume                     2183.3(6)
_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 0.997
_diffrn_measured_fraction_theta_max 0.992
_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      -0.122182E-1
_diffrn_orient_matrix_UB_12      -0.515485E-1
_diffrn_orient_matrix_UB_13      0.665865E-1
_diffrn_orient_matrix_UB_21      -0.772475E-1
_diffrn_orient_matrix_UB_22      0.268382E-1
_diffrn_orient_matrix_UB_23      0.117192E-1
_diffrn_orient_matrix_UB_31      -0.178363E-1
_diffrn_orient_matrix_UB_32      -0.536344E-1
_diffrn_orient_matrix_UB_33      -0.341452E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0112
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12064
_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        25
_diffrn_reflns_theta_max         26.5
_diffrn_reflns_theta_min         2.03
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    4.919
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.592
_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    2.061
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1298
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.032
_refine_diff_density_min         -1.295
_refine_diff_density_rms         0.08
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         8987
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0187
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0059P)^2^+1.2520P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0407
_refine_ls_wR_factor_ref         0.0417
_reflns_number_gt                8048
_reflns_number_total             8987
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c6cp04728a2.cif
_cod_data_source_block           AB_CP1_EtCN
_cod_depositor_comments
'Adding full bibliography for 7226363--7226364.cif.'
_cod_original_cell_volume        2183.4(6)
_cod_database_code               7226363