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_7000447
_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            'C8 H7 Cu I S'
_chemical_formula_weight         325.64
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2008-06-10T16:13:27-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   25.904(3)
_cell_length_b                   25.904(3)
_cell_length_c                   7.2277(15)
_cell_measurement_temperature    173(2)
_cell_volume                     4200.1(11)
_computing_cell_refinement       'SAINTPLUS 6.02 (Bruker AXS, 1999)'
_computing_data_collection       'SMART 5.622 (Bruker AXS, 2001)'
_computing_data_reduction        'SAINTPLUS 6.02 (Bruker AXS, 1999)'
_computing_molecular_graphics    'Ortep-3 V1.073 (Farrugia, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-90 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-CCD'
_diffrn_measurement_method       omega-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9334
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    5.802
_exptl_absorpt_correction_T_max  0.5680
_exptl_absorpt_correction_T_min  0.2521
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Sadabs 2.01 (Bruker AXS, 1999)'
_exptl_crystal_density_diffrn    2.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2754
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         2011
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.026
_refine_ls_R_factor_gt           0.0229
_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^)+(0.0181P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0499
_refine_ls_wR_factor_ref         0.0515
_reflns_number_gt                1847
_reflns_number_total             2011
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B816987j.txt
_cod_data_source_block           a
_cod_original_cell_volume        4200.2(11)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7000447