##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
#                                                                            #
##############################################################################
                                             
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common     ?
_chemical_formula_moiety     '2 C8 H20 N 1+, C2 Cu2 Mo N2 S4 2-, H2 O'
_chemical_formula_sum     'C18 H42 Cu2 Mo N4 O S4'
_chemical_formula_iupac     '(C8 H20 N)2 [Cu2 Mo S4 (C1 N1)2], H2 O'
_chemical_formula_weight     681.82
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/n'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x-1/2, -y-1/2, z-1/2'
_cell_length_a     14.1202(5)
_cell_length_b     7.1989(3)
_cell_length_c     29.3581(10)
_cell_angle_alpha     90.00
_cell_angle_beta     99.592(2)
_cell_angle_gamma     90.00
_cell_volume     2942.53(19)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     19634
_cell_measurement_theta_min     2.3
_cell_measurement_theta_max     28.6
_cell_measurement_temperature     160(2)
_exptl_crystal_description     block
_exptl_crystal_colour     orange
_exptl_crystal_size_max     0.36
_exptl_crystal_size_mid     0.26
_exptl_crystal_size_min     0.16
_exptl_crystal_density_diffrn     1.539
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1400
_exptl_absorpt_coefficient_mu     2.152
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1997a)'
_exptl_absorpt_correction_T_min     0.511
_exptl_absorpt_correction_T_max     0.725
_exptl_special_details
;
;
_diffrn_ambient_temperature     160(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker SMART CCD'
_diffrn_measurement_method     'ω rotation with narrow frames'
_diffrn_detector_area_resol_mean     8.192
_diffrn_reflns_number     24398
_diffrn_reflns_av_R_equivalents     0.0265
_diffrn_reflns_av_sigmaI/netI     0.0218
_diffrn_reflns_theta_min     1.7
_diffrn_reflns_theta_max     28.6
_diffrn_reflns_theta_full     26.00
_diffrn_measured_fraction_theta_max     0.931
_diffrn_measured_fraction_theta_full     0.999
_diffrn_reflns_limit_h_min     -18
_diffrn_reflns_limit_h_max     18
_diffrn_reflns_limit_k_min     -9
_diffrn_reflns_limit_k_max     9
_diffrn_reflns_limit_l_min     -38
_diffrn_reflns_limit_l_max     39
_diffrn_standards_number     0
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_refine_special_details
;
 ?
;
_reflns_number_total     7028
_reflns_number_gt     6142
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0292
_refine_ls_R_factor_gt     0.0236
_refine_ls_wR_factor_gt     0.0543
_refine_ls_wR_factor_ref     0.0561
_refine_ls_goodness_of_fit_ref     1.057
_refine_ls_restrained_S_all     1.057
_refine_ls_number_reflns     7028
_refine_ls_number_parameters     288
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
          'w = 1/[σ²(Fo²)+(0.0244P)²+1.1510P] where P = (Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.003
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.421
_refine_diff_density_min     -0.363
_refine_ls_extinction_method     SHELXTL
_refine_ls_extinction_coef     0.00051(8)
_refine_ls_extinction_expression
                                  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0033 0.0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N' 0.0061 0.0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'S' 'S' 0.1246 0.1234
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Cu' 'Cu' 0.3201 1.2651
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Mo' 'Mo' -1.6832 0.6857
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'SMART (Bruker, 1997)'
_computing_cell_refinement     'SAINT (Bruker, 1997)'
_computing_data_reduction     'SAINT'
_computing_structure_solution     'SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement     SHELXTL
_computing_molecular_graphics     SHELXTL
_computing_publication_material     'SHELXTL and local programs'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    _atom_site_type_symbol
    Mo 0.778068(10) 0.73485(2) 0.613186(5) 0.02367(5) Uani d . 1 . . Mo
    S1 0.87452(3) 0.73525(7) 0.560607(16) 0.02997(10) Uani d . 1 . . S
    S2 0.85343(4) 0.88526(7) 0.674149(17) 0.03474(11) Uani d . 1 . . S
    S3 0.74611(3) 0.44865(7) 0.633126(16) 0.03043(10) Uani d . 1 . . S
    S4 0.63931(4) 0.87262(7) 0.587334(19) 0.03657(12) Uani d . 1 . . S
    Cu1 0.949058(16) 0.88778(3) 0.621687(8) 0.02974(6) Uani d . 1 . . Cu
    C1 1.07246(14) 0.9966(3) 0.62972(7) 0.0336(4) Uani d . 1 . . C
    N1 1.14702(13) 1.0610(3) 0.63486(7) 0.0478(5) Uani d . 1 . . N
    Cu2 0.607099(16) 0.59106(3) 0.610582(8) 0.03120(6) Uani d . 1 . . Cu
    C2 0.48418(14) 0.5023(3) 0.61730(7) 0.0324(4) Uani d . 1 . . C
    N2 0.41147(12) 0.4554(3) 0.62476(7) 0.0432(4) Uani d . 1 . . N
    N3 1.00752(11) 0.3916(2) 0.75999(5) 0.0264(3) Uani d . 1 . . N
    C3 0.90851(14) 0.3327(3) 0.73621(7) 0.0364(4) Uani d . 1 . . C
    H3A 0.8693 0.4457 0.7280 0.044 Uiso calc R 1 . . H
    H3B 0.9150 0.2688 0.7070 0.044 Uiso calc R 1 . . H
    C4 0.85506(17) 0.2060(4) 0.76431(8) 0.0491(6) Uani d . 1 . . C
    H4A 0.8925 0.0925 0.7722 0.074 Uiso calc R 1 . . H
    H4B 0.7925 0.1739 0.7462 0.074 Uiso calc R 1 . . H
    H4C 0.8456 0.2697 0.7927 0.074 Uiso calc R 1 . . H
    C5 1.00345(14) 0.4711(3) 0.80763(6) 0.0310(4) Uani d . 1 . . C
    H5A 0.9900 0.3684 0.8281 0.037 Uiso calc R 1 . . H
    H5B 1.0675 0.5218 0.8205 0.037 Uiso calc R 1 . . H
    C6 0.92986(17) 0.6212(3) 0.80906(8) 0.0445(5) Uani d . 1 . . C
    H6A 0.9439 0.7264 0.7901 0.067 Uiso calc R 1 . . H
    H6B 0.9320 0.6625 0.8410 0.067 Uiso calc R 1 . . H
    H6C 0.8658 0.5725 0.7970 0.067 Uiso calc R 1 . . H
    C7 1.04516(15) 0.5426(3) 0.73140(7) 0.0333(4) Uani d . 1 . . C
    H7A 0.9995 0.6480 0.7283 0.040 Uiso calc R 1 . . H
    H7B 1.1072 0.5880 0.7485 0.040 Uiso calc R 1 . . H
    C8 1.05984(17) 0.4838(3) 0.68367(7) 0.0450(5) Uani d . 1 . . C
    H8A 1.1053 0.3800 0.6862 0.068 Uiso calc R 1 . . H
    H8B 1.0855 0.5885 0.6682 0.068 Uiso calc R 1 . . H
    H8C 0.9983 0.4449 0.6657 0.068 Uiso calc R 1 . . H
    C9 1.07298(15) 0.2228(3) 0.76485(7) 0.0366(4) Uani d . 1 . . C
    H9A 1.0486 0.1324 0.7855 0.044 Uiso calc R 1 . . H
    H9B 1.0687 0.1636 0.7341 0.044 Uiso calc R 1 . . H
    C10 1.17764(16) 0.2603(3) 0.78349(9) 0.0510(6) Uani d . 1 . . C
    H10A 1.2048 0.3399 0.7618 0.077 Uiso calc R 1 . . H
    H10B 1.2129 0.1425 0.7873 0.077 Uiso calc R 1 . . H
    H10C 1.1831 0.3229 0.8135 0.077 Uiso calc R 1 . . H
    N4 0.76295(11) 0.2435(2) 0.47284(5) 0.0271(3) Uani d . 1 . . N
    C11 0.85946(15) 0.1487(3) 0.48631(7) 0.0348(4) Uani d . 1 . . C
    H11A 0.8890 0.1339 0.4582 0.042 Uiso calc R 1 . . H
    H11B 0.8484 0.0228 0.4979 0.042 Uiso calc R 1 . . H
    C12 0.93053(16) 0.2489(3) 0.52267(8) 0.0428(5) Uani d . 1 . . C
    H12A 0.9441 0.3723 0.5112 0.064 Uiso calc R 1 . . H
    H12B 0.9903 0.1772 0.5292 0.064 Uiso calc R 1 . . H
    H12C 0.9031 0.2617 0.5510 0.064 Uiso calc R 1 . . H
    C13 0.77522(14) 0.4405(2) 0.45617(6) 0.0295(4) Uani d . 1 . . C
    H13A 0.7108 0.4943 0.4456 0.035 Uiso calc R 1 . . H
    H13B 0.8066 0.5158 0.4827 0.035 Uiso calc R 1 . . H
    C14 0.83351(16) 0.4574(3) 0.41737(7) 0.0407(5) Uani d . 1 . . C
    H14A 0.8981 0.4073 0.4276 0.061 Uiso calc R 1 . . H
    H14B 0.8382 0.5884 0.4090 0.061 Uiso calc R 1 . . H
    H14C 0.8019 0.3872 0.3905 0.061 Uiso calc R 1 . . H
    C15 0.70351(15) 0.1337(3) 0.43394(7) 0.0341(4) Uani d . 1 . . C
    H15A 0.6448 0.2055 0.4220 0.041 Uiso calc R 1 . . H
    H15B 0.7409 0.1212 0.4084 0.041 Uiso calc R 1 . . H
    C16 0.6740(2) -0.0585(3) 0.44732(9) 0.0577(7) Uani d . 1 . . C
    H16A 0.7314 -0.1306 0.4597 0.087 Uiso calc R 1 . . H
    H16B 0.6389 -0.1215 0.4200 0.087 Uiso calc R 1 . . H
    H16C 0.6326 -0.0478 0.4709 0.087 Uiso calc R 1 . . H
    C17 0.71310(15) 0.2522(3) 0.51470(7) 0.0368(5) Uani d . 1 . . C
    H17A 0.7123 0.1258 0.5279 0.044 Uiso calc R 1 . . H
    H17B 0.7516 0.3321 0.5383 0.044 Uiso calc R 1 . . H
    C18 0.61144(16) 0.3252(4) 0.50570(8) 0.0515(6) Uani d . 1 . . C
    H18A 0.6114 0.4530 0.4942 0.077 Uiso calc R 1 . . H
    H18B 0.5849 0.3231 0.5345 0.077 Uiso calc R 1 . . H
    H18C 0.5721 0.2469 0.4826 0.077 Uiso calc R 1 . . H
    O1 0.30345(13) 0.2693(3) 0.68701(6) 0.0472(4) Uani d . 1 . . O
    H1A 0.261(2) 0.214(4) 0.6721(11) 0.068(10) Uiso d . 1 . . H
    H1B 0.3263(19) 0.324(4) 0.6682(10) 0.055(9) Uiso d . 1 . . H
_geom_special_details
;
 ?
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Mo S1 . 2.2222(5) yes
    Mo S2 . 2.2076(5) yes
    Mo S3 . 2.2089(5) yes
    Mo S4 . 2.2143(5) yes
    S1 Cu1 . 2.2136(5) yes
    S2 Cu1 . 2.2111(5) yes
    S3 Cu2 . 2.2156(5) yes
    S4 Cu2 . 2.2101(5) yes
    Cu1 C1 . 1.889(2) yes
    C1 N1 . 1.137(3) yes
    Cu2 C2 . 1.890(2) yes
    C2 N2 . 1.136(3) yes
    N3 C3 . 1.515(2) ?
    N3 C5 . 1.521(2) ?
    N3 C7 . 1.522(2) ?
    N3 C9 . 1.519(2) ?
    C3 C4 . 1.513(3) ?
    C5 C6 . 1.505(3) ?
    C7 C8 . 1.510(3) ?
    C9 C10 . 1.512(3) ?
    N4 C11 . 1.516(2) ?
    N4 C13 . 1.520(2) ?
    N4 C15 . 1.521(2) ?
    N4 C17 . 1.516(2) ?
    C11 C12 . 1.520(3) ?
    C13 C14 . 1.517(3) ?
    C15 C16 . 1.516(3) ?
    C17 C18 . 1.510(3) ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    S1 Mo S2 . . 107.103(19) yes
    S1 Mo S3 . . 111.174(19) yes
    S1 Mo S4 . . 111.78(2) yes
    S2 Mo S3 . . 109.561(19) yes
    S2 Mo S4 . . 109.73(2) yes
    S3 Mo S4 . . 107.483(19) yes
    Mo S1 Cu1 . . 72.640(15) yes
    Mo S2 Cu1 . . 72.968(16) yes
    Mo S3 Cu2 . . 72.494(16) yes
    Mo S4 Cu2 . . 72.496(17) yes
    S1 Cu1 S2 . . 107.285(19) yes
    S1 Cu1 C1 . . 127.66(6) yes
    S2 Cu1 C1 . . 125.04(6) yes
    Cu1 C1 N1 . . 179.4(2) yes
    S3 Cu2 S4 . . 107.40(2) yes
    S3 Cu2 C2 . . 126.55(6) yes
    S4 Cu2 C2 . . 125.59(6) yes
    Cu2 C2 N2 . . 174.46(19) yes
    C3 N3 C5 . . 110.82(14) ?
    C3 N3 C7 . . 109.01(15) ?
    C3 N3 C9 . . 108.66(15) ?
    C5 N3 C7 . . 107.97(14) ?
    C5 N3 C9 . . 109.29(14) ?
    C7 N3 C9 . . 111.10(15) ?
    N3 C3 C4 . . 115.03(17) ?
    N3 C5 C6 . . 115.34(16) ?
    N3 C7 C8 . . 115.23(17) ?
    N3 C9 C10 . . 115.71(17) ?
    C11 N4 C13 . . 111.00(15) ?
    C11 N4 C15 . . 108.74(14) ?
    C11 N4 C17 . . 109.01(14) ?
    C13 N4 C15 . . 108.75(14) ?
    C13 N4 C17 . . 108.39(14) ?
    C15 N4 C17 . . 110.95(15) ?
    N4 C11 C12 . . 115.41(16) ?
    N4 C13 C14 . . 114.93(15) ?
    N4 C15 C16 . . 114.89(17) ?
    N4 C17 C18 . . 115.39(17) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_publ_flag
    O1 H1A N1 1_445 0.79(3) 2.10(3) 2.889(3) 178(3) yes
    O1 H1B N2 . 0.79(3) 2.12(3) 2.897(3) 170(3) yes
data_global
_journal_date_recd_electronic     2002-06-10
_journal_date_accepted     2002-06-17
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2002
_journal_volume     58
_journal_issue      7
_journal_page_first     m349
_journal_page_last     m351
_journal_paper_category     EM
_publ_contact_author_name     'Professor W. Clegg'
_publ_contact_author_address
;
Department of Chemistry
Bedson Building
University of Newcastle
Newcastle upon Tyne NE1 7RU
England
;
_publ_contact_author_email     w.clegg@ncl.ac.uk
_publ_contact_author_fax     '0191 222 6929'
_publ_contact_author_phone     '0191 222 6649'
_publ_section_title
;
Bis(tetraethylammonium) bis[cyanocuprate(I)]tetrathiomolybdate(VI) hydrate
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Clegg, William' .
; Department of Chemistry
  University of Newcastle upon Tyne
  Newcastle upon Tyne NE1 7RU
  England
;
    'Azizolla Beheshti' .
; Department of Chemistry
  Faculty of Sciences
  Shahid Chamran University
  Ahvaz
  Iran
;
    'Moayad Hosaini Sadr' .
; Department of Chemistry
  Faculty of Sciences
  Shahid Chamran University
  Ahvaz
  Iran
;
