Construction of (CuX)2n Cluster-Containing (X = Br, I; n = 1, 2) Coordination Polymers Assembled by Dithioethers ArS(CH2)mSAr (Ar = Ph, p-Tol; m = 3, 5): Effect of the Spacer Length, Aryl Group, and Metal-to-Ligand Ratio on the Dimensionality, Cluster Nuclearity, and the Luminescence Properties of the Metal-Organic Frameworks
Michael Knorr; Fabrice Guyon; Abderrahim Khatyr; Carsten Strohmann; Magali Allain; Shawkat M. Aly; Antony Lapprand; Daniel Fortin; Pierre D. Harvey; Inorganic Chemistry 51 (2012) 9917–9934; doi:10.1021/ic301385u

data_4330381
_publ_section_title
;
 Construction of (CuX)2n Cluster-Containing (X = Br, I; n = 1, 2)
 Coordination Polymers Assembled by Dithioethers ArS(CH2)mSAr (Ar = Ph,
 p-Tol; m = 3, 5): Effect of the Spacer Length, Aryl Group, and
 Metal-to-Ligand Ratio on the Dimensionality, Cluster Nuclearity, and the
 Luminescence Properties of the Metal-Organic Frameworks
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9917
_journal_page_last               9934
_journal_paper_doi               10.1021/ic301385u
_journal_volume                  51
_journal_year                    2012
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C75 H80 Br4 Cu4 S10'
_chemical_formula_sum            'C75 H80 Br4 Cu4 S10'
_chemical_formula_weight         1875.79
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-10-25T16:03:26-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 107.720(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.278(3)
_cell_length_b                   21.664(2)
_cell_length_c                   14.129(3)
_cell_measurement_reflns_used    17261
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      32.07
_cell_measurement_theta_min      3.03
_cell_volume                     3871.4(13)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'DIAMOND 3.2g (Crystal Impact GbR 2005)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'direct methods (Sir92,Altomare et al.,1993)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            88180
_diffrn_reflns_theta_full        27
_diffrn_reflns_theta_max         32.07
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    3.459
_exptl_absorpt_correction_T_max  0.66
_exptl_absorpt_correction_T_min  0.436
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 '(SADABS (Sheldrick, Bruker, 2008))'
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_description       prism
_exptl_crystal_F_000             1892
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.713
_refine_diff_density_min         -1.105
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.50(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     759
_refine_ls_number_reflns         24862
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_gt           0.054
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0163P)^2^+15.7458P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1242
_reflns_number_gt                11691
_reflns_number_total             24862
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301385u_si_002_4.cif
_cod_data_source_block           sad2
_cod_database_code               4330381