#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/39/7013920.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_7013920
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         'C30 H34 Au2 N10, 2(Br)'
_chemical_formula_sum            'C30 H34 Au2 Br2 N10'
_chemical_formula_weight         1088.41
_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             03-05-08
_audit_creation_method           Xtal3.6
_cell_angle_alpha                113.735(3)
_cell_angle_beta                 102.869(3)
_cell_angle_gamma                100.632(3)
_cell_formula_units_Z            1
_cell_length_a                   8.2070(10)
_cell_length_b                   10.8870(10)
_cell_length_c                   11.2330(10)
_cell_measurement_reflns_used    3669
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.8
_cell_measurement_theta_min      2.81
_cell_volume                     852.38(15)
_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 .99
_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  .068
_diffrn_reflns_av_sigmaI/netI    .123
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14290
_diffrn_reflns_theta_full        32.1
_diffrn_reflns_theta_max         32.21
_diffrn_reflns_theta_min         2.1
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.977
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  .63
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.12
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             512
_exptl_crystal_size_max          .12
_exptl_crystal_size_mid          .09
_exptl_crystal_size_min          .02
_refine_diff_density_max         3.462
_refine_diff_density_min         -2.743
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.066
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     199
_refine_ls_number_reflns         4261
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .089
_refine_ls_R_factor_gt           .053
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .00008
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .063
_refine_ls_wR_factor_ref         .058
_reflns_d_resolution_high        .667
_reflns_d_resolution_low         9.688
_reflns_Friedel_coverage         0
_reflns_limit_h_max              12
_reflns_limit_h_min              0
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              16
_reflns_limit_l_min              -16
_reflns_number_gt                4261
_reflns_number_total             5990
_reflns_threshold_expression     'F    >  .00 sig(F   )'
_cod_data_source_file            b316458f.txt
_cod_data_source_block           p128
_cod_original_sg_symbol_Hall     -p_1
_cod_original_sg_symbol_H-M      P_-1
_cod_database_code               7013920
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 .75120(4) .51219(3) .46801(4) .01933(12) Uani ? ? 1.00000 ? ?
Br .82305(12) .81128(10) .18286(10) .0300(4) Uani ? ? 1.00000 ? ?
C1 .8364(15) .5755(12) .8051(12) .042(5) Uani ? ? 1.00000 ? ?
N21 .8169(10) .6929(8) .7735(8) .025(3) Uani ? ? 1.00000 ? ?
C22 .7893(10) .6823(9) .6476(9) .021(3) Uani ? ? 1.00000 ? ?
N23 .7942(9) .8139(7) .6652(8) .020(3) Uani ? ? 1.00000 ? ?
C24 .8242(11) .9035(9) .8016(10) .026(3) Uani ? ? 1.00000 ? ?
C25 .8397(12) .8268(10) .8722(10) .030(4) Uani ? ? 1.00000 ? ?
C2 .7563(11) .8527(9) .5545(10) .023(3) Uani ? ? 1.00000 ? ?
C31 .2938(11) .8086(9) .5258(10) .024(3) Uani ? ? 1.00000 ? ?
N32 .4667(9) .8311(7) .5784(8) .021(3) Uani ? ? 1.00000 ? ?
C33 .5628(10) .8321(9) .4969(10) .022(3) Uani ? ? 1.00000 ? ?
C34 .4949(11) .8147(10) .3639(10) .026(3) Uani ? ? 1.00000 ? ?
C35 .3145(12) .7948(10) .3110(10) .028(3) Uani ? ? 1.00000 ? ?
C36 .2137(11) .7909(10) .3961(11) .030(4) Uani ? ? 1.00000 ? ?
C3 .1828(11) .8115(10) .6182(10) .025(3) Uani ? ? 1.00000 ? ?
N41 .2557(9) .7806(8) .7307(8) .022(3) Uani ? ? 1.00000 ? ?
C42 .2874(10) .6560(9) .7122(9) .022(3) Uani ? ? 1.00000 ? ?
N43 .3514(10) .6722(8) .8420(8) .026(3) Uani ? ? 1.00000 ? ?
C44 .3618(13) .8028(11) .9377(10) .034(4) Uani ? ? 1.00000 ? ?
C45 .3014(13) .8721(10) .8689(11) .033(4) Uani ? ? 1.00000 ? ?
C4 .3961(14) .5628(11) .8745(11) .037(4) Uani ? ? 1.00000 ? ?
H1a .82915 .59499 .89439 .06300 Uiso ? ? 1.00000 ? ?
H1b .94472 .55792 .80100 .06300 Uiso ? ? 1.00000 ? ?
H1c .74253 .49204 .74090 .06300 Uiso ? ? 1.00000 ? ?
H24 .83277 1.00169 .83924 .03000 Uiso ? ? 1.00000 ? ?
H25 .86159 .85860 .96855 .03800 Uiso ? ? 1.00000 ? ?
H2a .79373 .79581 .48120 .03000 Uiso ? ? 1.00000 ? ?
H2b .82082 .94924 .58770 .03000 Uiso ? ? 1.00000 ? ?
H34 .56904 .81580 .30919 .03300 Uiso ? ? 1.00000 ? ?
H35 .26222 .78206 .21917 .03500 Uiso ? ? 1.00000 ? ?
H36 .08973 .77764 .36517 .03700 Uiso ? ? 1.00000 ? ?
H3a .06868 .74306 .56233 .03100 Uiso ? ? 1.00000 ? ?
H3b .16670 .90243 .65692 .03100 Uiso ? ? 1.00000 ? ?
H44 .40507 .83798 1.03553 .04300 Uiso ? ? 1.00000 ? ?
H45 .29102 .96563 .90788 .04200 Uiso ? ? 1.00000 ? ?
H4a .51353 .59703 .93744 .05700 Uiso ? ? 1.00000 ? ?
H4b .38801 .48213 .79290 .05700 Uiso ? ? 1.00000 ? ?
H4c .31891 .53335 .91642 .05700 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 30 .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'
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 10 .004 .003 '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' 179.3(5) ?
N21 C1 H1a . . . 111.1 ?
N21 C1 H1b . . . 111.7 ?
N21 C1 H1c . . . 109.6 ?
H1a C1 H1b . . . 108.9 ?
H1a C1 H1c . . . 106.5 ?
H1b C1 H1c . . . 108.9 ?
C1 N21 C22 . . . 123.2(8) ?
C1 N21 C25 . . . 123.6(10) ?
C22 N21 C25 . . . 113.0(10) ?
Au C22 N21 . . . 129.2(8) ?
Au C22 N23 . . . 126.3(8) ?
N21 C22 N23 . . . 104.5(7) ?
C22 N23 C24 . . . 110.4(9) ?
C22 N23 C2 . . . 125.1(7) ?
C24 N23 C2 . . . 124.3(8) ?
N23 C24 C25 . . . 107.4(8) ?
N23 C24 H24 . . . 125.8 ?
C25 C24 H24 . . . 126.8 ?
N21 C25 C24 . . . 104.7(9) ?
N21 C25 H25 . . . 127.4 ?
C24 C25 H25 . . . 127.9 ?
N23 C2 C33 . . . 112.0(9) ?
N23 C2 H2a . . . 109.3 ?
N23 C2 H2b . . . 109.7 ?
C33 C2 H2a . . . 108.7 ?
C33 C2 H2b . . . 109.1 ?
H2a C2 H2b . . . 107.9 ?
N32 C31 C36 . . . 123.7(10) ?
N32 C31 C3 . . . 117.9(9) ?
C36 C31 C3 . . . 118.3(8) ?
C31 N32 C33 . . . 117.0(9) ?
C2 C33 N32 . . . 117.0(9) ?
C2 C33 C34 . . . 119.0(10) ?
N32 C33 C34 . . . 124.0(8) ?
C33 C34 C35 . . . 118.6(10) ?
C33 C34 H34 . . . 120.9 ?
C35 C34 H34 . . . 120.5 ?
C34 C35 C36 . . . 117.1(10) ?
C34 C35 H35 . . . 121.1 ?
C36 C35 H35 . . . 121.7 ?
C31 C36 C35 . . . 119.6(9) ?
C31 C36 H36 . . . 119.8 ?
C35 C36 H36 . . . 120.6 ?
C31 C3 N41 . . . 114.9(8) ?
C31 C3 H3a . . . 108.6 ?
C31 C3 H3b . . . 108.9 ?
N41 C3 H3a . . . 108.0 ?
N41 C3 H3b . . . 108.5 ?
H3a C3 H3b . . . 107.8 ?
C3 N41 C42 . . . 124.3(7) ?
C3 N41 C45 . . . 124.9(9) ?
C42 N41 C45 . . . 110.8(9) ?
N41 C42 N43 . . . 104.5(7) ?
N41 C42 Au . . '2 666' 127.3(7) ?
N43 C42 Au . . '2 666' 128.2(8) ?
C42 N43 C44 . . . 110.8(10) ?
C42 N43 C4 . . . 124.6(8) ?
C44 N43 C4 . . . 124.6(9) ?
N43 C44 C45 . . . 107.7(9) ?
N43 C44 H44 . . . 125.3 ?
C45 C44 H44 . . . 126.9 ?
N41 C45 C44 . . . 106.1(9) ?
N41 C45 H45 . . . 126.5 ?
C44 C45 H45 . . . 127.4 ?
N43 C4 H4a . . . 111.0 ?
N43 C4 H4b . . . 110.9 ?
N43 C4 H4c . . . 110.6 ?
H4a C4 H4b . . . 108.0 ?
H4a C4 H4c . . . 107.7 ?
H4b C4 H4c . . . 108.5 ?
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 . . 2.024(8) ?
Au C42 . '2 666' 2.017(8) ?
C1 N21 . . 1.484(18) ?
C1 H1a . . .957 ?
C1 H1b . . .950 ?
C1 H1c . . .952 ?
N21 C22 . . 1.334(14) ?
N21 C25 . . 1.376(12) ?
C22 N23 . . 1.357(13) ?
N23 C24 . . 1.378(12) ?
N23 C2 . . 1.457(15) ?
C24 C25 . . 1.368(18) ?
C24 H24 . . .960 ?
C25 H25 . . .955 ?
C2 C33 . . 1.511(12) ?
C2 H2a . . .963 ?
C2 H2b . . .956 ?
C31 N32 . . 1.343(11) ?
C31 C36 . . 1.376(16) ?
C31 C3 . . 1.521(16) ?
N32 C33 . . 1.337(14) ?
C33 C34 . . 1.394(16) ?
C34 C35 . . 1.407(13) ?
C34 H34 . . .958 ?
C35 C36 . . 1.404(17) ?
C35 H35 . . .966 ?
C36 H36 . . .961 ?
C3 N41 . . 1.466(15) ?
C3 H3a . . .965 ?
C3 H3b . . .955 ?
N41 C42 . . 1.371(14) ?
N41 C45 . . 1.378(12) ?
C42 N43 . . 1.360(13) ?
N43 C44 . . 1.367(12) ?
N43 C4 . . 1.462(17) ?
C44 C45 . . 1.361(19) ?
C44 H44 . . .958 ?
C45 H45 . . .962 ?
C4 H4a . . .959 ?
C4 H4b . . .959 ?
C4 H4c . . .951 ?
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
? ? ? ? ? ? ? ? ? ?
