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_4330378
_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_formula_moiety         'C19 H24 Br1 Cu1 S2'
_chemical_formula_sum            'C19 H24 Br Cu S2'
_chemical_formula_weight         459.95
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2008-12-04T17:26:50-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                76.22(2)
_cell_angle_beta                 67.90(2)
_cell_angle_gamma                85.26(2)
_cell_formula_units_Z            2
_cell_length_a                   9.467(1)
_cell_length_b                   9.609(1)
_cell_length_c                   12.326(2)
_cell_measurement_reflns_used    6533
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.7
_cell_measurement_theta_min      1.9
_cell_volume                     1009.0(3)
_computing_cell_refinement       'SELECT,CELL, STOE IPDS'
_computing_data_collection       'EXPOSE, STOE IPDS'
_computing_data_reduction        'INTEGRATE, STOE IPDS'
_computing_molecular_graphics    'DIAMOND 3.1f (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      293(2)
_diffrn_detector_area_resol_mean 6.66
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       'Oscillation Phi Incr 1.9 deg'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11689
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.95
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    3.266
_exptl_absorpt_correction_T_max  0.5848
_exptl_absorpt_correction_T_min  0.3065
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
 PLATON-ABSGAUSS : Spek, A.L. (2003), J.Appl.Cryst. 36, 7-13
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_description       prism
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.357
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.85
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         3641
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.85
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0301P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0658
_reflns_number_gt                2340
_reflns_number_total             3641
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301385u_si_002_1.cif
_cod_data_source_block           cubrs5tol
_cod_original_cell_volume        1009.0(2)
_cod_database_code               4330378