Rigidity effect of the dithioether spacer on the size of the luminescent cluster (Cu2I2)n (n = 2, 3) in their coordination polymers
Knorr, Michael; Guyon, Fabrice; Khatyr, Abderrahim; Däschlein, Christian; Strohmann, Carsten; Aly, Shawkat M.; Abd-El-Aziz, Alaa S.; Fortin, Daniel; Harvey, Pierre D.; Dalton Transactions  (2009) 948–955; doi:10.1039/b816987j

data_7000446
_publ_section_title
;
 Rigidity effect of the dithioether spacer on the size of the
 luminescent cluster (Cu2I2)n (n = 2, 3) in their coordination polymers
;
_journal_issue                   6
_journal_name_full               'Dalton Transactions'
_journal_page_first              948
_journal_page_last               955
_journal_paper_doi               10.1039/b816987j
_journal_year                    2009
_chemical_formula_sum            'C32 H36 Cu4 I4 S4'
_chemical_formula_weight         1310.61
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2008-06-10T16:18:33-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                92.10(3)
_cell_angle_beta                 99.40(3)
_cell_angle_gamma                111.79(3)
_cell_formula_units_Z            2
_cell_length_a                   11.580(2)
_cell_length_b                   11.594(2)
_cell_length_c                   15.753(3)
_cell_measurement_temperature    173(2)
_cell_volume                     1926.5(8)
_computing_cell_refinement       'Cell in IPDS (Stoe & Cie, 1999)'
_computing_data_collection       'Expose in IPDS (Stoe & Cie, 1999)'
_computing_data_reduction        'Integrate in IPDS (Stoe & Cie, 1999)'
_computing_molecular_graphics    'Schakal99 (Keller, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23034
_diffrn_reflns_theta_full        26
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    5.622
_exptl_absorpt_correction_T_max  0.331
_exptl_absorpt_correction_T_min  0.2680
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'FACEIT in IPDS (Stoe & Cie, 1999)'
_exptl_crystal_density_diffrn    2.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.769
_refine_diff_density_min         -3.1
_refine_diff_density_rms         0.313
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         7075
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0584
_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^)+(0.1200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1426
_refine_ls_wR_factor_ref         0.1519
_reflns_number_gt                6014
_reflns_number_total             7075
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B816987j.txt
_cod_data_source_block           mk120206
_cod_original_cell_volume        1926.5(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7000446