#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/39/7013918.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_7013918
loop_
_publ_author_name
'Maspoch, D.'
'Ruiz-Molina, D'
'Wurst, K.'
'Vidal-Gancedo, J'
'Rovira, C.'
'Veciana, J.'
_publ_section_title
;
 Synthesis, structural and magnetic properties of a series of
 copper(II) complexes containing a monocarboxylated
 perchlorotriphenylmethyl radical as a coordinating open-shell ligand.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1073
_journal_page_last               1082
_journal_paper_doi               10.1039/b316458f
_journal_year                    2004
_chemical_formula_moiety         'C40 H36 Au2 N12, 2 (H2 O), 2(Br)'
_chemical_formula_sum            'C40 H40 Au2 Br2 N12 O2'
_chemical_formula_weight         1274.58
_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             03-03-13
_audit_creation_method           Xtal3.6
_cell_angle_alpha                97.120(3)
_cell_angle_beta                 102.365(3)
_cell_angle_gamma                97.137(3)
_cell_formula_units_Z            1
_cell_length_a                   8.5150(10)
_cell_length_b                   11.008(2)
_cell_length_c                   11.847(2)
_cell_measurement_reflns_used    5352
_cell_measurement_temperature    150
_cell_measurement_theta_max      33.42
_cell_measurement_theta_min      2.39
_cell_volume                     1063.2(3)
_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      150(2)
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_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  .051
_diffrn_reflns_av_sigmaI/netI    .05
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18577
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.821
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  .65
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.991
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             608
_exptl_crystal_size_max          .17
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .1
_refine_diff_density_max         1.521
_refine_diff_density_min         -1.561
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   .995
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4219
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .039
_refine_ls_R_factor_gt           .032
_refine_ls_shift/su_max          .005
_refine_ls_shift/su_mean         .0002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .042
_refine_ls_wR_factor_ref         .04
_reflns_d_resolution_high        .769
_reflns_d_resolution_low         10.767
_reflns_Friedel_coverage         0
_reflns_limit_h_max              11
_reflns_limit_h_min              0
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              14
_reflns_limit_l_min              -15
_reflns_number_gt                4219
_reflns_number_total             4846
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            b316458f.txt
_cod_data_source_block           pch1b
_cod_original_sg_symbol_Hall     -p_1
_cod_original_sg_symbol_H-M      P_-1
_cod_database_code               7013918
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
Au .81079(2) .53196(2) .547960(17) .02027(10) Uani ? ? 1.00000 ? ?
Br .07973(7) -.04197(6) .77867(5) .0322(3) Uani ? ? 1.00000 ? ?
C11 .6600(7) .1979(5) .5361(5) .024(2) Uani ? ? 1.00000 ? ?
N12 .5199(6) .2091(4) .5711(4) .0225(19) Uani ? ? 1.00000 ? ?
C13 .3769(7) .1669(5) .4907(5) .022(2) Uani ? ? 1.00000 ? ?
C14 .3690(7) .1138(6) .3758(5) .029(2) Uani ? ? 1.00000 ? ?
C15 .5153(8) .1007(6) .3404(5) .030(3) Uani ? ? 1.00000 ? ?
C16 .6627(8) .1451(6) .4227(5) .031(3) Uani ? ? 1.00000 ? ?
C1 .8198(7) .2388(5) .6263(5) .028(2) Uani ? ? 1.00000 ? ?
N21 .8169(5) .3416(4) .7166(4) .0224(19) Uani ? ? 1.00000 ? ?
C22 .8260(6) .4643(5) .7010(5) .022(2) Uani ? ? 1.00000 ? ?
N23 .8301(6) .5278(4) .8090(4) .0236(19) Uani ? ? 1.00000 ? ?
C24 .8200(7) .4455(6) .8893(5) .029(3) Uani ? ? 1.00000 ? ?
C25 .8122(8) .3289(6) .8319(5) .030(3) Uani ? ? 1.00000 ? ?
C2 .8393(7) .6626(5) .8369(5) .027(2) Uani ? ? 1.00000 ? ?
C31 .4049(7) .6682(5) .8244(5) .023(2) Uani ? ? 1.00000 ? ?
N32 .5429(6) .6368(4) .8000(4) .0227(19) Uani ? ? 1.00000 ? ?
C33 .6866(6) .6983(5) .8692(4) .020(2) Uani ? ? 1.00000 ? ?
C34 .6954(7) .7906(5) .9636(5) .028(2) Uani ? ? 1.00000 ? ?
C35 .5520(8) .8233(5) .9867(5) .031(3) Uani ? ? 1.00000 ? ?
C36 .4022(8) .7599(5) .9158(5) .028(2) Uani ? ? 1.00000 ? ?
C3 .2475(7) .6005(5) .7422(5) .027(2) Uani ? ? 1.00000 ? ?
N41 .2505(5) .4658(4) .7162(4) .0213(18) Uani ? ? 1.00000 ? ?
C42 .2225(6) .4000(5) .6066(4) .020(2) Uani ? ? 1.00000 ? ?
N43 .2359(5) .2820(4) .6244(4) .0213(18) Uani ? ? 1.00000 ? ?
C44 .2702(7) .2722(6) .7432(5) .027(2) Uani ? ? 1.00000 ? ?
C45 .2798(7) .3877(6) .7999(5) .028(2) Uani ? ? 1.00000 ? ?
C4 .2197(7) .1761(5) .5304(5) .024(2) Uani ? ? 1.00000 ? ?
O01 .8386(7) .0836(5) .9375(4) .051(3) Uani ? ? 1.00000 ? ?
H14 .26505 .08731 .32164 .03700 Uiso ? ? 1.00000 ? ?
H15 .51509 .06227 .26218 .04200 Uiso ? ? 1.00000 ? ?
H16 .76529 .13980 .40156 .04000 Uiso ? ? 1.00000 ? ?
H1a .90353 .26325 .58752 .03800 Uiso ? ? 1.00000 ? ?
H1b .84857 .16970 .66449 .03800 Uiso ? ? 1.00000 ? ?
H24 .81883 .46817 .97066 .03800 Uiso ? ? 1.00000 ? ?
H25 .80593 .25309 .86336 .03800 Uiso ? ? 1.00000 ? ?
H2a .85678 .69960 .77144 .03500 Uiso ? ? 1.00000 ? ?
H2b .93066 .69307 .90172 .03500 Uiso ? ? 1.00000 ? ?
H34 .79902 .83111 1.01085 .03500 Uiso ? ? 1.00000 ? ?
H35 .55389 .88701 1.04986 .04000 Uiso ? ? 1.00000 ? ?
H36 .29927 .77975 .92995 .03600 Uiso ? ? 1.00000 ? ?
H3a .22973 .63426 .67064 .03500 Uiso ? ? 1.00000 ? ?
H3b .15800 .61293 .77769 .03500 Uiso ? ? 1.00000 ? ?
H44 .28428 .19869 .77678 .03500 Uiso ? ? 1.00000 ? ?
H45 .30391 .41255 .88363 .03500 Uiso ? ? 1.00000 ? ?
H4a .18634 .10121 .55845 .03300 Uiso ? ? 1.00000 ? ?
H4b .13594 .18486 .46493 .03300 Uiso ? ? 1.00000 ? ?
H01a .88781 .03102 .89362 .07600 Uiso ? ? 1.00000 ? ?
H01b .88159 .08525 1.01641 .07600 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 40 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 40 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Au ? 0 2 -2.688 8.798 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Br ? 0 2 -.374 2.456 'Int Tables Vol IV Tables 2.2B and 2.3.1'
N ? 0 12 .004 .003 'Int Tables Vol IV Tables 2.2B and 2.3.1'
O ? 0 2 .008 .006 '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
C22 Au C42 . . '2 666' 175.7(2) ?
N12 C11 C16 . . . 123.0(5) ?
N12 C11 C1 . . . 117.9(5) ?
C16 C11 C1 . . . 119.0(6) ?
C11 N12 C13 . . . 117.4(5) ?
N12 C13 C14 . . . 123.2(6) ?
N12 C13 C4 . . . 117.6(5) ?
C14 C13 C4 . . . 119.2(5) ?
C13 C14 C15 . . . 119.2(5) ?
C13 C14 H14 . . . 120.1 ?
C15 C14 H14 . . . 120.7 ?
C14 C15 C16 . . . 117.8(5) ?
C14 C15 H15 . . . 121.7 ?
C16 C15 H15 . . . 120.5 ?
C11 C16 C15 . . . 119.5(6) ?
C11 C16 H16 . . . 120.1 ?
C15 C16 H16 . . . 120.5 ?
C11 C1 N21 . . . 114.3(5) ?
C11 C1 H1a . . . 109.1 ?
C11 C1 H1b . . . 109.0 ?
N21 C1 H1a . . . 108.4 ?
N21 C1 H1b . . . 108.0 ?
H1a C1 H1b . . . 107.8 ?
C1 N21 C22 . . . 124.7(5) ?
C1 N21 C25 . . . 124.3(5) ?
C22 N21 C25 . . . 111.0(5) ?
Au C22 N21 . . . 127.1(4) ?
Au C22 N23 . . . 127.9(4) ?
N21 C22 N23 . . . 104.7(5) ?
C22 N23 C24 . . . 110.5(5) ?
C22 N23 C2 . . . 125.2(5) ?
C24 N23 C2 . . . 124.3(5) ?
N23 C24 C25 . . . 107.5(5) ?
N23 C24 H24 . . . 125.8 ?
C25 C24 H24 . . . 126.7 ?
N21 C25 C24 . . . 106.3(5) ?
N21 C25 H25 . . . 126.2 ?
C24 C25 H25 . . . 127.5 ?
N23 C2 C33 . . . 112.3(5) ?
N23 C2 H2a . . . 109.1 ?
N23 C2 H2b . . . 108.3 ?
C33 C2 H2a . . . 109.5 ?
C33 C2 H2b . . . 109.0 ?
H2a C2 H2b . . . 108.5 ?
N32 C31 C36 . . . 123.4(5) ?
N32 C31 C3 . . . 115.8(5) ?
C36 C31 C3 . . . 120.7(6) ?
C31 N32 C33 . . . 117.7(5) ?
C2 C33 N32 . . . 116.0(4) ?
C2 C33 C34 . . . 121.1(4) ?
N32 C33 C34 . . . 122.9(5) ?
C33 C34 C35 . . . 118.8(5) ?
C33 C34 H34 . . . 120.4 ?
C35 C34 H34 . . . 120.8 ?
C34 C35 C36 . . . 118.9(5) ?
C34 C35 H35 . . . 120.9 ?
C36 C35 H35 . . . 120.2 ?
C31 C36 C35 . . . 118.4(6) ?
C31 C36 H36 . . . 120.5 ?
C35 C36 H36 . . . 121.1 ?
C31 C3 N41 . . . 111.8(5) ?
C31 C3 H3a . . . 109.7 ?
C31 C3 H3b . . . 109.1 ?
N41 C3 H3a . . . 109.4 ?
N41 C3 H3b . . . 109.0 ?
H3a C3 H3b . . . 107.9 ?
C3 N41 C42 . . . 124.7(5) ?
C3 N41 C45 . . . 125.1(4) ?
C42 N41 C45 . . . 110.3(5) ?
N41 C42 N43 . . . 104.5(5) ?
N41 C42 Au . . '2 666' 127.3(4) ?
N43 C42 Au . . '2 666' 128.0(4) ?
C42 N43 C44 . . . 111.8(5) ?
C42 N43 C4 . . . 124.7(5) ?
C44 N43 C4 . . . 123.5(5) ?
N43 C44 C45 . . . 105.7(5) ?
N43 C44 H44 . . . 126.9 ?
C45 C44 H44 . . . 127.5 ?
N41 C45 C44 . . . 107.8(5) ?
N41 C45 H45 . . . 125.9 ?
C44 C45 H45 . . . 126.3 ?
C13 C4 N43 . . . 112.8(4) ?
C13 C4 H4a . . . 109.5 ?
C13 C4 H4b . . . 109.1 ?
N43 C4 H4a . . . 108.5 ?
N43 C4 H4b . . . 108.7 ?
H4a C4 H4b . . . 108.0 ?
H01a O01 H01b . . . 110.0 ?
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
Au C22 . . 2.029(6) ?
Au C42 . '2 666' 2.040(6) ?
C11 N12 . . 1.359(8) ?
C11 C16 . . 1.403(9) ?
C11 C1 . . 1.517(7) ?
N12 C13 . . 1.364(6) ?
C13 C14 . . 1.396(8) ?
C13 C4 . . 1.522(9) ?
C14 C15 . . 1.416(10) ?
C14 H14 . . .963 ?
C15 C16 . . 1.403(8) ?
C15 H15 . . .969 ?
C16 H16 . . .965 ?
C1 N21 . . 1.464(8) ?
C1 H1a . . .957 ?
C1 H1b . . .963 ?
N21 C22 . . 1.381(8) ?
N21 C25 . . 1.399(8) ?
C22 N23 . . 1.370(7) ?
N23 C24 . . 1.401(8) ?
N23 C2 . . 1.468(8) ?
C24 C25 . . 1.363(9) ?
C24 H24 . . .967 ?
C25 H25 . . .956 ?
C2 C33 . . 1.515(9) ?
C2 H2a . . .950 ?
C2 H2b . . .961 ?
C31 N32 . . 1.343(8) ?
C31 C36 . . 1.393(8) ?
C31 C3 . . 1.522(7) ?
N32 C33 . . 1.362(6) ?
C33 C34 . . 1.397(7) ?
C34 C35 . . 1.387(10) ?
C34 H34 . . .959 ?
C35 C36 . . 1.412(8) ?
C35 H35 . . .956 ?
C36 H36 . . .972 ?
C3 N41 . . 1.481(8) ?
C3 H3a . . .957 ?
C3 H3b . . .962 ?
N41 C42 . . 1.364(7) ?
N41 C45 . . 1.393(8) ?
C42 N43 . . 1.356(7) ?
N43 C44 . . 1.395(7) ?
N43 C4 . . 1.480(7) ?
C44 C45 . . 1.347(9) ?
C44 H44 . . .954 ?
C45 H45 . . .966 ?
C4 H4a . . .959 ?
C4 H4b . . .959 ?
O01 H01a . . .927 ?
O01 H01b . . .925 ?
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
? ? ? ? ? ? ? ? ? ?
