Assembly of bicyclic or monocyclic clusters from [(η(5)-C(5)Me(5))(2)Mo(2)(μ(3)-S)(4)(CuMeCN)(2)](2+) with tetraphosphine or N,P mixed ligands: syntheses, structures and enhanced third-order NLO performances.
Ren, Zhi-Gang; Sun, Sha; Dai, Min; Wang, Hui-Fang; Lü, Chun-Ning; Lang, Jian-Ping; Sun, Zhen-Rong; Dalton transactions (Cambridge, England : 2003) 40 (2011) 8391–8398; doi:10.1039/c1dt10685f

data_7016514
_publ_section_title
;
 Assembly of bicyclic or monocyclic clusters from
 [(\h(5)-C(5)Me(5))(2)Mo(2)(\m(3)-S)(4)(CuMeCN)(2)](2+) with
 tetraphosphine or N,P mixed ligands: syntheses, structures and
 enhanced third-order NLO performances.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8391
_journal_page_last               8398
_journal_paper_doi               10.1039/c1dt10685f
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety
'C76 H94 Cu4 Mo4 N4 P2 S8, 2(C H2 Cl2), 4(P F6)'
_chemical_formula_sum            'C78 H98 Cl4 Cu4 F24 Mo4 N4 P6 S8'
_chemical_formula_weight         2769.62
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_cell_angle_alpha                75.91(3)
_cell_angle_beta                 73.76(3)
_cell_angle_gamma                71.05(3)
_cell_formula_units_Z            1
_cell_length_a                   12.490(3)
_cell_length_b                   13.234(3)
_cell_length_c                   18.823(4)
_cell_measurement_reflns_used    13054
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.4739
_cell_measurement_theta_min      3.0021
_cell_volume                     2785.1(13)
_computing_cell_refinement       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_collection       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_reduction
'CrystalStructure, Ver. 3.60 (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Rigaku MercuryCCD area detector'
_diffrn_measurement_method       \w
_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    0.0816
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24479
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.595
_exptl_absorpt_correction_T_max  0.6912
_exptl_absorpt_correction_T_min  0.3655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Jacobson, R. (1998) Private communication to Rigaku Company, Tokyo, Japan.'
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.79
_exptl_crystal_size_mid          0.56
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.651
_refine_diff_density_min         -1.357
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         12434
_refine_ls_number_restraints     80
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0687
_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^)+(0.0993P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1896
_refine_ls_wR_factor_ref         0.2073
_reflns_number_gt                9136
_reflns_number_total             12434
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10685f.txt
_cod_data_source_block           6^.^2CH~2~Cl~2~
_cod_database_code               7016514