[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_7109301
_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
'C36 H40 B4 Cu12 I Mo4 N24 S16, C4 H10 O, C5 H6 N'
_chemical_formula_sum            'C45 H56 B4 Cu12 I Mo4 N25 O S16'
_chemical_formula_weight         2792.77
_space_group_IT_number           68
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2a 2ac'
_symmetry_space_group_name_H-M   'C c c a :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.803(3)
_cell_length_b                   27.090(5)
_cell_length_c                   23.606(5)
_cell_measurement_reflns_used    12989
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      3.0244
_cell_volume                     10106(3)
_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(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            16459
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.10
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.622
_exptl_absorpt_correction_T_max  0.2530
_exptl_absorpt_correction_T_min  0.1273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             5416.0
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.125
_refine_diff_density_min         -1.327
_refine_diff_density_rms         0.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.246
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         4444
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.246
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0654
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0776P)^2^+148.4357P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1884
_refine_ls_wR_factor_ref         0.1924
_reflns_number_gt                4138
_reflns_number_total             4444
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc41280f.txt
_cod_data_source_block           (PyH){[{TpMo(m3-S)3Cu3}4(m3-S)4](m12-I)}?Et2O
_cod_original_sg_symbol_Hall     '-C 2b 2bc'
_cod_original_sg_symbol_H-M      'C c c a'
_cod_database_code               7109301