Four [Tp*W(μ(3)-S)(3)Cu(3)(μ(3)-Br)]-based clusters: synthesis, structural characterization and third-order NLO properties.
Lü, Xue; Chen, Xi; Ren, Zhi-Gang; Lang, Jian-Ping; Liu, Dong; Sun, Zhen-Rong; Dalton transactions (Cambridge, England : 2003) 40 (2011) 7983–7992; doi:10.1039/c1dt10230c

data_7016096
_publ_section_title
;
 Four [Tp*W(\m(3)-S)(3)Cu(3)(\m(3)-Br)]-based clusters: synthesis,
 structural characterization and third-order NLO properties.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7983
_journal_page_last               7992
_journal_paper_doi               10.1039/c1dt10230c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety
'(C21 H34 B Br2 Cu3 N18 S3 W), 0.5(C4 H10 O), (C2 H3 N)'
_chemical_formula_sum            'C25 H42 B Br2 Cu3 N19 O0.5 S3 W'
_chemical_formula_weight         1258.06
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2011-05-13 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 109.09(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.683(4)
_cell_length_b                   22.969(5)
_cell_length_c                   25.060(5)
_cell_measurement_reflns_used    13726
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.4700
_cell_measurement_theta_min      3.0144
_cell_volume                     9619(4)
_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_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       dtprofit.ref
_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  0.0616
_diffrn_reflns_av_sigmaI/netI    0.0661
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            37439
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.526
_exptl_absorpt_correction_T_max  0.4045
_exptl_absorpt_correction_T_min  0.1687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication.'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             4904
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.553
_refine_diff_density_min         -1.286
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         10972
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0666P)^2^+33.1173P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1371
_refine_ls_wR_factor_ref         0.1459
_reflns_number_gt                9137
_reflns_number_total             10972
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10230c.txt
_cod_data_source_block           ss
_cod_original_cell_volume        9619(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C25 H42 B Br2 Cu3 N19 O0.50 S3 W'
_cod_database_code               7016096