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_7016513
_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
'2(C102 H116 Cu4 Mo4 N4 P4 S8), 8(Cl O4), 6(C2 H3 N), C H2 Cl2'
_chemical_formula_sum            'C108.5 H126 Cl5 Cu4 Mo4 N7 O16 P4 S8'
_chemical_formula_weight         2979.69
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 99.50(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.882(2)
_cell_length_b                   25.205(5)
_cell_length_c                   20.961(4)
_cell_measurement_reflns_used    7406
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.4894
_cell_measurement_theta_min      3.3256
_cell_volume                     6191(2)
_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    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku Mercury'
_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  0.0948
_diffrn_reflns_av_sigmaI/netI    0.1458
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            31212
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.421
_exptl_absorpt_correction_T_max  0.8594
_exptl_absorpt_correction_T_min  0.7089
_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    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3022
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.154
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.142
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.13(3)
_refine_ls_extinction_coef       0.00074(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1380
_refine_ls_number_reflns         17313
_refine_ls_number_restraints     752
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1211
_refine_ls_R_factor_gt           0.0954
_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^)+(0.0571P)^2^+24.4702P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1861
_refine_ls_wR_factor_ref         0.2091
_reflns_number_gt                13080
_reflns_number_total             17313
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10685f.txt
_cod_data_source_block           5^.^3MeCN^.^0.5CH~2~Cl~2~
_cod_original_sg_symbol_H-M      'P c'
_cod_original_formula_sum        'C108.50 H126 Cl5 Cu4 Mo4 N7 O16 P4 S8'
_cod_database_code               7016513