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_4330382
_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_sum            'C25.5 H30 Cu2 I2 S3'
_chemical_formula_weight         813.55
_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_date             2012-03-15T00:20:13-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 119.67(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.557(6)
_cell_length_b                   11.658(2)
_cell_length_c                   19.257(4)
_cell_measurement_temperature    193(2)
_cell_volume                     5766(3)
_computing_cell_refinement       'Cell in IPDS (Stoe & Cie, 1997)'
_computing_data_collection       'Expose in IPDS (Stoe & Cie, 1997)'
_computing_data_reduction        'Integrate in IPDS (Stoe & Cie, 1999)'
_computing_molecular_graphics    'Ortep-3 V1.073 (Farrugia, 2001)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS90 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  Stoe_IPDS
_diffrn_measurement_method       Image_plate_phiscans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.085
_diffrn_reflns_av_unetI/netI     0.07
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17857
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.847
_exptl_absorpt_correction_T_max  0.5502
_exptl_absorpt_correction_T_min  0.0916
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'FACEIT in IPDS (Stoe & Cie, 1999)'
_exptl_crystal_density_diffrn    1.875
_exptl_crystal_F_000             3160
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.1
_refine_diff_density_min         -1.312
_refine_diff_density_rms         0.283
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         5070
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0742
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1470P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1985
_refine_ls_wR_factor_ref         0.2187
_reflns_number_gt                3364
_reflns_number_total             5070
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301385u_si_002_5.cif
_cod_data_source_block           mk240906
_cod_original_cell_volume        5766(2)
_cod_original_formula_sum        'C25.50 H30 Cu2 I2 S3'
_cod_database_code               4330382