Reactivity of CuI and CuBr toward Et2S: a Reinvestigation on the Self-Assembly of Luminescent Copper(I) Coordination Polymers
Michael Knorr; Abdoulaye Pam; Abderrahim Khatyr; Carsten Strohmann; Marek M. Kubicki; Yoann Rousselin; Shawkat M. Aly; Daniel Fortin; Pierre D. Harvey; Inorganic Chemistry 49 (2010) 5834–5844; doi:10.1021/ic901906h

data_4316002
_publ_contact_author_address
;
Anorganische Chemie
Technische Universitaet Dortmund
Otto-Hahn-Strasse 6
44227 Dortmund
Germany
;
_publ_contact_author_email       mail@carsten-strohmann.de
_publ_contact_author_name        'Carsten Strohmann'
_publ_contact_author_phone       '0049 231 755 7063'
_publ_section_title
;
 Reactivity of CuI and CuBr toward Et2S: a Reinvestigation on the
 Self-Assembly of Luminescent Copper(I) Coordination Polymers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5834
_journal_page_last               5844
_journal_paper_doi               10.1021/ic901906h
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C12 H30 Cu4 I4 S3'
_chemical_formula_sum            'C12 H30 Cu4 I4 S3'
_chemical_formula_weight         1032.37
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.4200(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1469(4)
_cell_length_b                   11.4443(3)
_cell_length_c                   18.3143(6)
_cell_measurement_reflns_used    5829
_cell_measurement_temperature    235(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     2680.28(14)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'ORTEP3 (Farrugia,1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      235(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Nonius Kappa APEX-II'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11485
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    7.968
_exptl_absorpt_correction_T_max  0.2456
_exptl_absorpt_correction_T_min  0.1284
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.728
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         6059
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0210P)^2^+14.2362P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0836
_reflns_number_gt                5245
_reflns_number_total             6059
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901906h_si_002_2.cif
_cod_data_source_block           cui235k
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               4316002