Synthesis of a 2D polymeric cluster {[NEt4][Mo2O2S6Cu6I3(4,4′-bipy)5]·MeOH·H2O}n with a significant improvement of optical limiting effect
Zhang, Qian-Feng; Niu, Yunying; Xin, Xinquan; Leung, Wa-Hung; Williams, Ian D.; Song, Yinglin; Chemical Communications  (2001) 1126–; doi:10.1039/b101929p

data_7114886
_publ_section_title
;
 Synthesis of a 2D polymeric cluster
 {[NEt4][Mo2O2S6Cu6I3(4,4&#x2032;-bipy)5]&#x00B7;MeOH&#x00B7;H2O}n with a
 significant improvement of optical limiting effect
;
_journal_issue                   12
_journal_name_full               'Chemical Communications'
_journal_page_first              1126
_journal_paper_doi               10.1039/b101929p
_journal_year                    2001
_chemical_formula_sum            'C59 H66 Cu6 I3 Mo2 N11 O4 S6'
_chemical_formula_weight         2139.41
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_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_method           SHELXL-97
_cell_angle_alpha                72.2980(10)
_cell_angle_beta                 81.4440(10)
_cell_angle_gamma                84.8620(10)
_cell_formula_units_Z            1
_cell_length_a                   11.03290(10)
_cell_length_b                   11.8242(2)
_cell_length_c                   15.3874(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1888.94(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_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  0.0598
_diffrn_reflns_av_sigmaI/netI    0.1410
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13699
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    3.416
_exptl_absorpt_correction_T_max  0.5932
_exptl_absorpt_correction_T_min  0.1416
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.881
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1042
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.663
_refine_diff_density_min         -1.671
_refine_diff_density_rms         0.204
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     795
_refine_ls_number_reflns         10605
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.1031
_refine_ls_R_factor_gt           0.0646
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0583P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1571
_refine_ls_wR_factor_ref         0.1730
_reflns_number_gt                6228
_reflns_number_total             10605
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b101929p.txt
_cod_data_source_block           {[NEt4}{Mo2O2Cu6S6(4,4'-bipy)5I3]MeOH.H2O}n
_cod_original_cell_volume        1888.94(4)
_cod_database_code               7114886