#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/07/7010796.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_7010796
loop_
_publ_author_name
'Tania R. van den Ancker'
'Suresh K. Bhargava'
'Fabian Mohr'
'Stavroula Papadopoulos'
'Colin L. Raston'
'Brian W. Skelton'
'Allan H. White'
_publ_section_title
;
 Syntheses and crystal structures of binuclear gold(I), silver(I) and
 copper(I) complexes containing bulky pyridyl functionalised alkyl
 ligands
;
_journal_issue                   20
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              3069
_journal_page_last               3072
_journal_paper_doi               10.1039/b103865f
_journal_year                    2001
_chemical_formula_sum            'C13 H24 Cu N Si2'
_chemical_formula_weight         314.06
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                113.53(3)
_cell_angle_beta                 97.07(4)
_cell_angle_gamma                104.56(3)
_cell_formula_units_Z            2
_cell_length_a                   11.494(5)
_cell_length_b                   9.257(3)
_cell_length_c                   9.058(4)
_cell_measurement_reflns_used    8
_cell_measurement_temperature    293
_cell_measurement_theta_max      20.7
_cell_measurement_theta_min      17.2
_cell_volume                     827.7(7)
_computing_cell_refinement       'Enraf Nonius software'
_computing_data_collection       'Enraf Nonius software'
_computing_data_reduction        'xtal ADDREF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  xtal
_computing_structure_solution    xtal
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type
;
CAD4 diffractometer
;
_diffrn_measurement_method       '2θ-ω scans'
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .135
_diffrn_reflns_av_sigmaI/netI    0
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4953
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         8
_exptl_absorpt_coefficient_mu    1.446
_exptl_absorpt_correction_T_max  .72
_exptl_absorpt_correction_T_min  .60
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
XTAL absorb               
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.26
_exptl_crystal_description       block
_exptl_crystal_F_000             332
_exptl_crystal_size_max          .60
_exptl_crystal_size_mid          .34
_exptl_crystal_size_min          .24
_refine_diff_density_max         1.334
_refine_diff_density_min         -1.168
_refine_ls_goodness_of_fit_all   1.988
_refine_ls_goodness_of_fit_ref   1.542
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     155
_refine_ls_number_reflns         3349
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .08
_refine_ls_R_factor_gt           .065
_refine_ls_shift/su_max          .019
_refine_ls_shift/su_mean         .002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .075
_refine_ls_wR_factor_ref         .073
_reflns_d_resolution_high        .711
_reflns_d_resolution_low         10.766
_reflns_limit_h_max              15
_reflns_limit_h_min              -16
_reflns_limit_k_max              11
_reflns_limit_k_min              -13
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_gt                4803
_reflns_number_total             4803
_reflns_threshold_expression     'I    > 3.00 sig(I   )'
_cod_data_source_file            b103865f.txt
_cod_data_source_block           cusii
_cod_original_sg_symbol_Hall     -p_1
_cod_original_sg_symbol_H-M      P_-1
_cod_original_formula_sum        'C13 H24 Cu1 N1 Si2'
_cod_database_code               7010796
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 1.07683(4) .92908(6) .97519(6) .0510(2) Uani ? ? 1.00000 ? ?
N1 .9541(3) .7171(4) .8181(4) .0537(14) Uani ? ? 1.00000 ? ?
C2 .8335(4) .7094(5) .7827(5) .0578(12) Uani ? ? 1.00000 ? ?
C2' .7942(4) .8602(5) .8650(5) .0511(13) Uani ? ? 1.00000 ? ?
Si1 .73739(13) .9224(2) .70546(17) .0682(6) Uani ? ? 1.00000 ? ?
C11 .6037(7) .7609(12) .5259(9) .155(5) Uani ? ? 1.00000 ? ?
C12 .6817(7) 1.1044(10) .7958(9) .121(4) Uani ? ? 1.00000 ? ?
C13 .8647(6) .9796(9) .6109(8) .104(4) Uani ? ? 1.00000 ? ?
Si2 .69223(12) .81423(16) .99777(17) .0590(6) Uani ? ? 1.00000 ? ?
C21 .5259(5) .6872(8) .8883(8) .099(3) Uani ? ? 1.00000 ? ?
C22 .6862(6) 1.0058(7) 1.1736(7) .087(3) Uani ? ? 1.00000 ? ?
C23 .7552(6) .6985(8) 1.0970(8) .096(3) Uani ? ? 1.00000 ? ?
C3 .7451(5) .5552(7) .6692(7) .087(2) Uani ? ? 1.00000 ? ?
C4 .7767(6) .4168(7) .5955(8) .103(3) Uani ? ? 1.00000 ? ?
C5 .8976(6) .4276(6) .6327(8) .092(3) Uani ? ? 1.00000 ? ?
C6 .9852(5) .5777(6) .7453(7) .070(2) Uani ? ? 1.00000 ? ?
C6' 1.1177(6) .5900(8) .7912(10) .114(4) Uani ? ? 1.00000 ? ?
H11a .62903 .66267 .46704 .16600 Uiso ? ? 1.00000 ? ?
H11b .53481 .72340 .56403 .16600 Uiso ? ? 1.00000 ? ?
H11c .57390 .78715 .43923 .16600 Uiso ? ? 1.00000 ? ?
H12a .61320 1.07715 .84463 .19000 Uiso ? ? 1.00000 ? ?
H12b .74555 1.19921 .88249 .19000 Uiso ? ? 1.00000 ? ?
H12c .65056 1.13843 .71611 .19000 Uiso ? ? 1.00000 ? ?
H13a .93436 1.06919 .69218 .15800 Uiso ? ? 1.00000 ? ?
H13b .89300 .88507 .55778 .15800 Uiso ? ? 1.00000 ? ?
H13c .83774 1.01009 .52688 .15800 Uiso ? ? 1.00000 ? ?
H21a .48964 .74873 .83827 .12600 Uiso ? ? 1.00000 ? ?
H21b .51938 .58474 .79878 .12600 Uiso ? ? 1.00000 ? ?
H21c .47147 .66375 .95291 .12600 Uiso ? ? 1.00000 ? ?
H22a .76815 1.07284 1.24323 .12900 Uiso ? ? 1.00000 ? ?
H22b .65474 1.07143 1.12976 .12900 Uiso ? ? 1.00000 ? ?
H22c .63508 .98452 1.24313 .12900 Uiso ? ? 1.00000 ? ?
H23a .75752 .59689 1.01478 .15300 Uiso ? ? 1.00000 ? ?
H23b .83756 .76514 1.16532 .15300 Uiso ? ? 1.00000 ? ?
H23c .70459 .67439 1.16613 .15300 Uiso ? ? 1.00000 ? ?
H3 .65691 .55838 .63672 .11500 Uiso ? ? 1.00000 ? ?
H4 .71629 .31420 .51111 .12100 Uiso ? ? 1.00000 ? ?
H5 .92015 .33056 .60060 .11200 Uiso ? ? 1.00000 ? ?
H6'a 1.17031 .70685 .83825 .16200 Uiso ? ? 1.00000 ? ?
H6'b 1.14266 .53166 .69210 .16200 Uiso ? ? 1.00000 ? ?
H6'c 1.14584 .55343 .86678 .16200 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 26 .002014 .002014 'Int Tables Vol IV Tables 2.2B and 2.3.1'
O ? 0 0 .007996 .005981 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 48 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Si ? 0 4 .072021 .070984 'Int Tables Vol IV Tables 2.2B and 2.3.1'
N ? 0 2 .004028 .002991 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Cu ? 0 2 .263001 1.266 '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
5 4 4
9 0 0
0 8 0
0 0 9
-5 -4 -4
-9 0 0
0 -8 0
0 0 -9
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
N1 Cu Cu . . '2 777' 93.20(12) ?
N1 Cu C2' . . '2 777' 177.9(2) ?
Cu Cu C2' '2 777' . '2 777' 88.87(15) ?
Cu N1 C2 . . . 118.4(3) ?
Cu N1 C6 . . . 121.8(3) ?
C2 N1 C6 . . . 119.8(3) ?
N1 C2 C2' . . . 121.6(3) ?
N1 C2 C3 . . . 118.0(4) ?
C2' C2 C3 . . . 120.4(4) ?
C2 C2' Si1 . . . 109.3(3) ?
C2 C2' Si2 . . . 107.0(3) ?
C2 C2' Cu . . '2 777' 118.0(3) ?
Si1 C2' Si2 . . . 120.2(3) ?
Si1 C2' Cu . . '2 777' 100.4(2) ?
Si2 C2' Cu . . '2 777' 102.5(2) ?
C2' Si1 C11 . . . 116.8(4) ?
C2' Si1 C12 . . . 112.1(3) ?
C2' Si1 C13 . . . 109.6(3) ?
C11 Si1 C12 . . . 104.0(4) ?
C11 Si1 C13 . . . 105.5(3) ?
C12 Si1 C13 . . . 108.4(4) ?
Si1 C11 H11a . . . 108.4 ?
Si1 C11 H11b . . . 110.8 ?
Si1 C11 H11c . . . 119.1 ?
H11a C11 H11b . . . 106.6 ?
H11a C11 H11c . . . 103.8 ?
H11b C11 H11c . . . 107.3 ?
Si1 C12 H12a . . . 110.3 ?
Si1 C12 H12b . . . 111.6 ?
Si1 C12 H12c . . . 114.1 ?
H12a C12 H12b . . . 106.9 ?
H12a C12 H12c . . . 105.8 ?
H12b C12 H12c . . . 107.7 ?
Si1 C13 H13a . . . 111.6 ?
Si1 C13 H13b . . . 110.3 ?
Si1 C13 H13c . . . 111.4 ?
H13a C13 H13b . . . 107.4 ?
H13a C13 H13c . . . 108.9 ?
H13b C13 H13c . . . 107.0 ?
C2' Si2 C21 . . . 116.0(3) ?
C2' Si2 C22 . . . 113.8(3) ?
C2' Si2 C23 . . . 109.1(3) ?
C21 Si2 C22 . . . 104.6(3) ?
C21 Si2 C23 . . . 107.0(3) ?
C22 Si2 C23 . . . 105.7(3) ?
Si2 C21 H21a . . . 108.3 ?
Si2 C21 H21b . . . 110.8 ?
Si2 C21 H21c . . . 117.9 ?
H21a C21 H21b . . . 106.3 ?
H21a C21 H21c . . . 104.7 ?
H21b C21 H21c . . . 108.2 ?
Si2 C22 H22a . . . 109.9 ?
Si2 C22 H22b . . . 109.6 ?
Si2 C22 H22c . . . 114.8 ?
H22a C22 H22b . . . 107.8 ?
H22a C22 H22c . . . 107.4 ?
H22b C22 H22c . . . 107.1 ?
Si2 C23 H23a . . . 110.5 ?
Si2 C23 H23b . . . 109.9 ?
Si2 C23 H23c . . . 110.4 ?
H23a C23 H23b . . . 109.0 ?
H23a C23 H23c . . . 108.9 ?
H23b C23 H23c . . . 108.1 ?
C2 C3 C4 . . . 122.0(5) ?
C2 C3 H3 . . . 115.1 ?
C4 C3 H3 . . . 122.6 ?
C3 C4 C5 . . . 118.9(4) ?
C3 C4 H4 . . . 121.0 ?
C5 C4 H4 . . . 119.9 ?
C4 C5 C6 . . . 119.7(6) ?
C4 C5 H5 . . . 120.6 ?
C6 C5 H5 . . . 118.4 ?
N1 C6 C5 . . . 121.5(5) ?
N1 C6 C6' . . . 118.2(4) ?
C5 C6 C6' . . . 120.3(6) ?
C6 C6' H6'a . . . 109.2 ?
C6 C6' H6'b . . . 109.7 ?
C6 C6' H6'c . . . 122.0 ?
H6'a C6' H6'b . . . 105.8 ?
H6'a C6' H6'c . . . 104.0 ?
H6'b C6' H6'c . . . 104.9 ?
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 N1 . . 1.936(3) ?
Cu Cu . '2 777' 2.4363(11) ?
Cu C2' . '2 777' 1.965(3) ?
N1 C2 . . 1.361(6) ?
N1 C6 . . 1.356(7) ?
C2 C2' . . 1.509(7) ?
C2 C3 . . 1.403(5) ?
C2' Si1 . . 1.862(6) ?
C2' Si2 . . 1.872(5) ?
Si1 C11 . . 1.879(6) ?
Si1 C12 . . 1.868(9) ?
Si1 C13 . . 1.854(8) ?
C11 H11a . . .990 ?
C11 H11b . . .944 ?
C11 H11c . . .960 ?
C12 H12a . . .977 ?
C12 H12b . . .954 ?
C12 H12c . . .961 ?
C13 H13a . . .951 ?
C13 H13b . . .974 ?
C13 H13c . . .955 ?
Si2 C21 . . 1.869(5) ?
Si2 C22 . . 1.876(6) ?
Si2 C23 . . 1.865(9) ?
C21 H21a . . .991 ?
C21 H21b . . .948 ?
C21 H21c . . .951 ?
C22 H22a . . .958 ?
C22 H22b . . .962 ?
C22 H22c . . .955 ?
C23 H23a . . .948 ?
C23 H23b . . .958 ?
C23 H23c . . .957 ?
C3 C4 . . 1.353(9) ?
C3 H3 . . 1.031 ?
C4 C5 . . 1.357(10) ?
C4 H4 . . .963 ?
C5 C6 . . 1.377(6) ?
C5 H5 . . .941 ?
C6 C6' . . 1.491(9) ?
C6' H6'a . . .978 ?
C6' H6'b . . .966 ?
C6' H6'c . . .935 ?
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
? ? ? ? ? ? ? ? ? ?
