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_4512079
_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         'C14 H14 Br2 Cu2'
_chemical_formula_sum            'C26 H24 Br2 Cu2 S4'
_chemical_formula_weight         751.59
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      7
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 93.0410(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.8375(6)
_cell_length_b                   6.4922(3)
_cell_length_c                   16.7746(8)
_cell_measurement_reflns_used    5223
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      30.5007
_cell_measurement_theta_min      3.1378
_cell_measurement_wavelength     0.71073
_cell_volume                     1396.09(11)
_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-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.883
_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      2
_diffrn_orient_matrix_UB_12      0.395247E-1
_diffrn_orient_matrix_UB_13      0.131443
_diffrn_orient_matrix_UB_21      2
_diffrn_orient_matrix_UB_22      -0.198857E-1
_diffrn_orient_matrix_UB_23      0.190388E-2
_diffrn_orient_matrix_UB_31      2
_diffrn_orient_matrix_UB_32      0.642447E-1
_diffrn_orient_matrix_UB_33      -0.802775E-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  0.0461
_diffrn_reflns_av_unetI/netI     0.1193
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9238
_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         30.81
_diffrn_reflns_theta_min         1.95
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    4.699
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pism
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.223
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.962
_refine_diff_density_min         -1.203
_refine_diff_density_rms         0.144
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.016(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         6506
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.919
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0742
_refine_ls_wR_factor_ref         0.0841
_reflns_number_gt                4568
_reflns_number_total             6506
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            cg500905z_si_003.cif
_cod_data_source_block           mo_harvey_kn24_compound_9
_cod_depositor_comments
'Adding full bibliography for 4512075--4512092.cif.'
_cod_original_sg_symbol_H-M      'P n'
_cod_database_code               4512079