[PyH][{TpMo(mu3-S)4Cu3}4(mu12-I)]: a unique tetracubane cluster derived from the S-S bond cleavage and the iodide template effects and its enhanced NLO performances
Zhen-Hong Wei; Chun-Yan Ni; Hong-Xi Li; Zhi-Gang Ren; Zhen-Rong Sun; Jian-Ping Lang; Chem.Commun. 49 (2013) 4836–; doi:10.1039/c3cc41280f

data_7109300
_publ_section_title
;
 [PyH][{TpMo(mu3-S)4Cu3}4(mu12-I)]: a unique tetracubane cluster derived
 from the S-S bond cleavage and the iodide template effects and its
 enhanced NLO performances
;
_journal_name_full               Chem.Commun.
_journal_page_first              4836
_journal_paper_doi               10.1039/c3cc41280f
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety
'2(C18 H20 B2 Cu7 I7 Mo2 N12 S6), 4(C8 H20 N), 7(C2 H3 N)'
_chemical_formula_sum            'C82 H141 B4 Cu14 I14 Mo4 N35 S12'
_chemical_formula_weight         5095.44
_chemical_name_systematic
;
?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 124.80(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   21.451(4)
_cell_length_b                   14.204(3)
_cell_length_c                   17.038(3)
_cell_measurement_reflns_used    6987
_cell_measurement_temperature    193
_cell_measurement_theta_max      27.6256
_cell_measurement_theta_min      3.2169
_cell_volume                     4263(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2001)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Rigaku Mercury diffractometer'
_diffrn_measurement_method       '\w scans'
_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  0.0462
_diffrn_reflns_av_sigmaI/netI    0.1044
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17881
_diffrn_reflns_theta_full        27.63
_diffrn_reflns_theta_max         27.63
_diffrn_reflns_theta_min         3.22
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.712
_exptl_absorpt_correction_T_max  0.3361
_exptl_absorpt_correction_T_min  0.1805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.985
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2406.0
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.232
_refine_diff_density_min         -1.052
_refine_diff_density_rms         0.157
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.06(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         9166
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0452P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1084
_reflns_number_gt                5796
_reflns_number_total             9166
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc41280f.txt
_cod_data_source_block
'[Et4N]2[{TpMo(m3-S)3Cu3I(m4-I)}2Cu(m-I)3].3.5MeCN'
_cod_original_cell_volume        4262.9(15)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7109300