#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/08/7010829.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7010829
loop_
_publ_author_name
'Ball, Rachel J.'
'Genge, Anthony R. J.'
'Radford, Alison L.'
'Skelton, Brian W.'
'Tolhurst, Vicki-Anne'
'White, Allan H.'
_publ_section_title
;
 Complexes of late transition metals containing the mixed donor ligands
 2,6-(RSCH2)2C5H3N (R = Ph, Me): Crystal structures of
 [{Cu(2,6-(PhSCH2)2C5H3N)(µ-X)}2] (X = Cl, Br) and
 [Ni(2,6-(PhSCH2)2C5H3N)Br2]
;
_journal_issue                   19
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2807
_journal_paper_doi               10.1039/b104332n
_journal_year                    2001
_chemical_formula_sum            'C38 H34 Cl2 Cu2 N2 S4'
_chemical_formula_weight         844.97
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             01-03-28
_audit_creation_method           Xtal3.6
_cell_angle_alpha                105.9810(10)
_cell_angle_beta                 105.0080(10)
_cell_angle_gamma                95.9130(10)
_cell_formula_units_Z            1
_cell_length_a                   7.8258(5)
_cell_length_b                   9.7175(6)
_cell_length_c                   12.9919(8)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    153
_cell_measurement_theta_max      23.4
_cell_measurement_theta_min      2.4
_cell_volume                     901.11(10)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      153
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .025
_diffrn_reflns_av_sigmaI/netI    .048
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            18631
_diffrn_reflns_theta_max         37.72
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.592
_exptl_absorpt_correction_T_max  .83
_exptl_absorpt_correction_T_min  .66
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            pale_green
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_description       prism
_exptl_crystal_F_000             432
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .13
_refine_diff_density_max         .746
_refine_diff_density_min         -.608
_refine_ls_goodness_of_fit_all   .959
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     285
_refine_ls_number_reflns         7335
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .043
_refine_ls_R_factor_gt           .03
_refine_ls_shift/su_max          .014
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .038
_refine_ls_wR_factor_ref         .035
_reflns_d_resolution_high        .581
_reflns_d_resolution_low         11.884
_reflns_Friedel_coverage         0
_reflns_limit_h_max              13
_reflns_limit_h_min              0
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              21
_reflns_limit_l_min              -22
_reflns_number_gt                7335
_reflns_number_total             9279
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            b104332n.txt
_cod_data_source_block           vt34ar
_cod_original_sg_symbol_Hall     -p_1
_cod_original_sg_symbol_H-M      P_-1
_cod_database_code               7010829
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,-y,-z
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_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu .37397(2) .370820(16) .445634(13) .02627(6) Uani ? ? 1.00000 ? ?
Cl .29817(4) .59341(3) .49301(3) .02458(9) Uani ? ? 1.00000 ? ?
S1 .28600(4) .20727(3) .26211(2) .02208(9) Uani ? ? 1.00000 ? ?
C11 .04611(14) .15941(12) .21701(9) .0205(3) Uani ? ? 1.00000 ? ?
C12 -.03779(17) .02812(14) .13223(10) .0261(4) Uani ? ? 1.00000 ? ?
C13 -.22488(18) -.00997(16) .09593(12) .0314(4) Uani ? ? 1.00000 ? ?
C14 -.32778(17) .08280(17) .14261(11) .0312(4) Uani ? ? 1.00000 ? ?
C15 -.24410(17) .21422(16) .22554(11) .0295(4) Uani ? ? 1.00000 ? ?
C16 -.05667(16) .25280(14) .26393(10) .0250(4) Uani ? ? 1.00000 ? ?
C1 .34496(16) .06056(13) .31839(10) .0243(4) Uani ? ? 1.00000 ? ?
N1 .29010(12) .19489(10) .49247(8) .0200(3) Uani ? ? 1.00000 ? ?
C2 .2337(2) .34980(15) .65654(11) .0298(4) Uani ? ? 1.00000 ? ?
C3 .24625(15) .20080(12) .58737(10) .0221(3) Uani ? ? 1.00000 ? ?
C4 .20616(16) .07582(14) .61589(11) .0253(4) Uani ? ? 1.00000 ? ?
C5 .20766(16) -.05830(13) .54382(11) .0266(4) Uani ? ? 1.00000 ? ?
C6 .25062(16) -.06513(13) .44557(11) .0248(4) Uani ? ? 1.00000 ? ?
C7 .29094(14) .06356(12) .42234(9) .0205(3) Uani ? ? 1.00000 ? ?
S2 .30086(5) .38406(4) .80668(3) .03404(12) Uani ? ? 1.00000 ? ?
C21 .53002(18) .36526(14) .83770(10) .0275(4) Uani ? ? 1.00000 ? ?
C22 .6010(2) .32014(16) .93048(11) .0333(5) Uani ? ? 1.00000 ? ?
C23 .7815(2) .30912(17) .96216(13) .0365(5) Uani ? ? 1.00000 ? ?
C24 .8929(2) .34212(16) .90159(13) .0351(5) Uani ? ? 1.00000 ? ?
C25 .8228(2) .38692(17) .80926(13) .0373(5) Uani ? ? 1.00000 ? ?
C26 .6428(2) .39878(17) .77688(12) .0350(5) Uani ? ? 1.00000 ? ?
H12 .034(3) -.035(2) .1010(16) .038(5) Uiso ? ? 1.00000 ? ?
H13 -.285(3) -.102(2) .0367(17) .045(5) Uiso ? ? 1.00000 ? ?
H14 -.452(3) .057(2) .1205(17) .042(5) Uiso ? ? 1.00000 ? ?
H15 -.307(3) .279(2) .2609(17) .046(5) Uiso ? ? 1.00000 ? ?
H16 .001(2) .340(2) .3276(16) .034(5) Uiso ? ? 1.00000 ? ?
H1a .297(2) -.035(2) .2604(14) .028(4) Uiso ? ? 1.00000 ? ?
H1b .477(3) .076(2) .3369(16) .038(5) Uiso ? ? 1.00000 ? ?
H2a .111(3) .362(2) .6366(16) .036(5) Uiso ? ? 1.00000 ? ?
H2b .303(3) .422(2) .6431(16) .037(5) Uiso ? ? 1.00000 ? ?
H4 .175(2) .0843(18) .6806(14) .027(4) Uiso ? ? 1.00000 ? ?
H5 .175(3) -.142(2) .5580(16) .038(5) Uiso ? ? 1.00000 ? ?
H6 .256(2) -.154(2) .3972(15) .032(4) Uiso ? ? 1.00000 ? ?
H22 .526(3) .300(2) .9751(16) .036(5) Uiso ? ? 1.00000 ? ?
H23 .830(3) .282(2) 1.0289(18) .048(6) Uiso ? ? 1.00000 ? ?
H24 1.014(3) .333(2) .9239(17) .041(5) Uiso ? ? 1.00000 ? ?
H25 .899(3) .409(2) .7664(17) .042(5) Uiso ? ? 1.00000 ? ?
H26 .599(3) .431(2) .7170(17) .043(5) Uiso ? ? 1.00000 ? ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0 38 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 34 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Cl ? 0 2 .132 .159 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Cu ? 0 2 .263 1.266 'Int Tables Vol IV Tables 2.2B and 2.3.1'
N ? 0 2 .004 .003 'Int Tables Vol IV Tables 2.2B and 2.3.1'
S ? 0 4 .11 .124 'Int Tables Vol IV Tables 2.2B and 2.3.1'
loop_
_diffrn_attenuator_code
_diffrn_attenuator_scale
? ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
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_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl Cu S1 . . . 124.409(13) ?
Cl Cu N1 . . . 126.23(3) ?
Cl Cu Cu . . '2 666' 56.562(9) ?
Cl Cu Cl . . '2 666' 107.389(10) ?
S1 Cu N1 . . . 86.02(3) ?
S1 Cu Cu . . '2 666' 133.131(11) ?
S1 Cu Cl . . '2 666' 104.883(12) ?
N1 Cu Cu . . '2 666' 134.46(2) ?
N1 Cu Cl . . '2 666' 104.59(3) ?
Cu Cu Cl '2 666' . '2 666' 50.827(8) ?
Cu Cl Cu . . '2 666' 72.611(11) ?
Cu S1 C11 . . . 107.53(4) ?
Cu S1 C1 . . . 89.71(4) ?
C11 S1 C1 . . . 100.57(6) ?
S1 C11 C12 . . . 119.07(10) ?
S1 C11 C16 . . . 120.62(7) ?
C12 C11 C16 . . . 120.29(10) ?
C11 C12 C13 . . . 119.58(12) ?
C11 C12 H12 . . . 119.5(10) ?
C13 C12 H12 . . . 120.9(10) ?
C12 C13 C14 . . . 120.27(11) ?
C12 C13 H13 . . . 120.3(13) ?
C14 C13 H13 . . . 119.5(13) ?
C13 C14 C15 . . . 119.99(12) ?
C13 C14 H14 . . . 121.0(12) ?
C15 C14 H14 . . . 119.0(12) ?
C14 C15 C16 . . . 120.36(13) ?
C14 C15 H15 . . . 123.2(11) ?
C16 C15 H15 . . . 116.4(11) ?
C11 C16 C15 . . . 119.49(10) ?
C11 C16 H16 . . . 120.5(12) ?
C15 C16 H16 . . . 119.8(12) ?
S1 C1 C7 . . . 114.27(9) ?
S1 C1 H1a . . . 111.2(12) ?
S1 C1 H1b . . . 103.6(13) ?
C7 C1 H1a . . . 110.7(12) ?
C7 C1 H1b . . . 109.5(12) ?
H1a C1 H1b . . . 107.0(15) ?
Cu N1 C3 . . . 126.35(7) ?
Cu N1 C7 . . . 114.72(9) ?
C3 N1 C7 . . . 118.82(11) ?
C3 C2 S2 . . . 115.57(11) ?
C3 C2 H2a . . . 108.9(10) ?
C3 C2 H2b . . . 111.1(12) ?
S2 C2 H2a . . . 105.5(12) ?
S2 C2 H2b . . . 107.0(11) ?
H2a C2 H2b . . . 108.4(18) ?
N1 C3 C2 . . . 115.67(12) ?
N1 C3 C4 . . . 121.85(10) ?
C2 C3 C4 . . . 122.40(13) ?
C3 C4 C5 . . . 119.01(13) ?
C3 C4 H4 . . . 119.2(11) ?
C5 C4 H4 . . . 121.8(11) ?
C4 C5 C6 . . . 119.36(13) ?
C4 C5 H5 . . . 121.1(13) ?
C6 C5 H5 . . . 119.5(12) ?
C5 C6 C7 . . . 118.89(11) ?
C5 C6 H6 . . . 120.7(14) ?
C7 C6 H6 . . . 120.4(14) ?
C1 C7 N1 . . . 117.65(11) ?
C1 C7 C6 . . . 120.25(10) ?
N1 C7 C6 . . . 122.05(12) ?
C2 S2 C21 . . . 102.92(7) ?
S2 C21 C22 . . . 117.57(12) ?
S2 C21 C26 . . . 123.27(11) ?
C22 C21 C26 . . . 119.11(14) ?
C21 C22 C23 . . . 120.46(16) ?
C21 C22 H22 . . . 120.2(12) ?
C23 C22 H22 . . . 119.3(12) ?
C22 C23 C24 . . . 120.31(16) ?
C22 C23 H23 . . . 119.4(14) ?
C24 C23 H23 . . . 120.2(14) ?
C23 C24 C25 . . . 119.43(15) ?
C23 C24 H24 . . . 118.9(15) ?
C25 C24 H24 . . . 121.7(15) ?
C24 C25 C26 . . . 120.85(17) ?
C24 C25 H25 . . . 119.9(13) ?
C26 C25 H25 . . . 119.2(13) ?
C21 C26 C25 . . . 119.85(16) ?
C21 C26 H26 . . . 120.0(14) ?
C25 C26 H26 . . . 120.1(14) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu Cl . . 2.2649(4) ?
Cu S1 . . 2.3501(3) ?
Cu N1 . . 2.0669(11) ?
Cu Cu . '2 666' 2.7880(2) ?
Cu Cl . '2 666' 2.4380(4) ?
S1 C11 . . 1.7845(11) ?
S1 C1 . . 1.8207(15) ?
C11 C12 . . 1.3968(14) ?
C11 C16 . . 1.3935(18) ?
C12 C13 . . 1.3920(18) ?
C12 H12 . . .96(2) ?
C13 C14 . . 1.389(2) ?
C13 H13 . . .978(17) ?
C14 C15 . . 1.3875(17) ?
C14 H14 . . .93(2) ?
C15 C16 . . 1.3948(17) ?
C15 H15 . . .94(2) ?
C16 H16 . . .972(16) ?
C1 C7 . . 1.510(2) ?
C1 H1a . . .986(15) ?
C1 H1b . . .98(2) ?
N1 C3 . . 1.3511(18) ?
N1 C7 . . 1.3504(14) ?
C2 C3 . . 1.5073(18) ?
C2 S2 . . 1.8076(14) ?
C2 H2a . . .96(2) ?
C2 H2b . . .92(2) ?
C3 C4 . . 1.393(2) ?
C4 C5 . . 1.3829(17) ?
C4 H4 . . .92(2) ?
C5 C6 . . 1.388(2) ?
C5 H5 . . .91(2) ?
C6 C7 . . 1.3893(19) ?
C6 H6 . . .931(18) ?
S2 C21 . . 1.7736(15) ?
C21 C22 . . 1.396(2) ?
C21 C26 . . 1.397(2) ?
C22 C23 . . 1.389(2) ?
C22 H22 . . .96(2) ?
C23 C24 . . 1.385(3) ?
C23 H23 . . .97(2) ?
C24 C25 . . 1.388(2) ?
C24 H24 . . .94(2) ?
C25 C26 . . 1.389(2) ?
C25 H25 . . .96(2) ?
C26 H26 . . .92(2) ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_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
? ? ? ? ? ? ? ? ? ? ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?
