Copper(I) Halides (X = Br, I) Coordinated to Bis(arylthio)methane Ligands: Aryl Substitution and Halide Effects on the Dimensionality, Cluster Size, and Luminescence Properties of the Coordination Polymers
Knorr, Michael; Khatyr, Abderrahim; Dini Aleo, Ahmed; El Yaagoubi, Anass; Strohmann, Carsten; Kubicki, Marek M.; Rousselin, Yoann; Aly, Shawkat M.; Fortin, Daniel; Lapprand, Antony; Harvey, Pierre D.; Crystal Growth & Design 14 (2014) 5373–; doi:10.1021/cg500905z

data_4512076
_publ_section_title
;
 Copper(I) Halides (X = Br, I) Coordinated to Bis(arylthio)methane
 Ligands: Aryl Substitution and Halide Effects on the Dimensionality,
 Cluster Size, and Luminescence Properties of the Coordination Polymers
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5373
_journal_paper_doi               10.1021/cg500905z
_journal_volume                  14
_journal_year                    2014
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C30 H32 Cu2 I2 O4 S4'
_chemical_formula_sum            'C15 H16 Cu2 I2 O2 S2'
_chemical_formula_weight         673.28
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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
_cell_angle_alpha                90
_cell_angle_beta                 121.296(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.375(3)
_cell_length_b                   14.2220(19)
_cell_length_c                   15.564(2)
_cell_measurement_reflns_used    9773
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      30.6131
_cell_measurement_theta_min      2.3396
_cell_measurement_wavelength     0.71073
_cell_volume                     3853.8(9)
_computing_cell_refinement       'SAINT V7.68A 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      130(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.871
_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      0.547449E-1
_diffrn_orient_matrix_UB_12      -0.211072E-1
_diffrn_orient_matrix_UB_13      0.348041E-1
_diffrn_orient_matrix_UB_21      -0.125321E-1
_diffrn_orient_matrix_UB_22      -0.540282E-1
_diffrn_orient_matrix_UB_23      0.301334E-1
_diffrn_orient_matrix_UB_31      -0.120384E-1
_diffrn_orient_matrix_UB_32      -0.39742E-1
_diffrn_orient_matrix_UB_33      -0.594502E-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  0.0226
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31558
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         31.03
_diffrn_reflns_theta_min         1.85
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    5.632
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.897
_refine_diff_density_min         -2.448
_refine_diff_density_rms         0.349
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.498
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         5374
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.496
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0762
_refine_ls_shift/su_max          0.079
_refine_ls_shift/su_mean         0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+328.3264P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1916
_refine_ls_wR_factor_ref         0.1922
_reflns_number_gt                5151
_reflns_number_total             5374
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            cg500905z_si_003.cif
_cod_data_source_block           mo_harvey_cu4i4_compound_3
_cod_depositor_comments
'Adding full bibliography for 4512075--4512092.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4512076