#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:54:16 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179083 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/45/4304570.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_4304570
loop_
_publ_author_name
'Marcello Gennari'
'Matteo Tegoni'
'Maurizio Lanfranchi'
'Maria Angela Pellinghelli'
'Marco Giannetto'
'Luciano Marchiò'
_publ_contact_author_address
;
Dipartimento di Chimica GIAF
Università di Parma
via Usberti 17/a, 43100, Parma, Italy
;
_publ_contact_author_email       marchio@unipr.it
_publ_contact_author_fax         '0039 0521 905557'
_publ_contact_author_name        'Dr. Luciano Marchiò'
_publ_contact_author_phone       '0039 0521 905424'
_publ_section_title
;
CuI Complexes with N,N',S,S' Scorpionate Ligands: Evidence for
Dimer-Monomer Equilibria
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2223
_journal_page_last               2232
_journal_paper_doi               10.1021/ic702108x
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety
'C44 H54 Cu2 N6 O2 S4 2+, B2 F8 2-, C2 H4 Cl4'
_chemical_formula_sum            'C46 H58 B2 Cl4 Cu2 F8 N6 O2 S4'
_chemical_formula_weight         1297.72
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.200(10)
_cell_angle_beta                 101.160(10)
_cell_angle_gamma                101.29(2)
_cell_formula_units_Z            1
_cell_length_a                   10.5480(10)
_cell_length_b                   12.1380(10)
_cell_length_c                   12.7800(10)
_cell_measurement_reflns_used    6520
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.07
_cell_measurement_theta_min      1.79
_cell_volume                     1432.1(3)
_computing_cell_refinement       Saint
_computing_data_collection       Smart
_computing_data_reduction        Saint
_computing_molecular_graphics    'Ortep3 for windows'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    Sir97
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'Bruker Smart 1000 area detector'
_diffrn_measurement_method       'Theta & omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0589
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16171
_diffrn_reflns_theta_full        28.07
_diffrn_reflns_theta_max         28.07
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.143
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         6443
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0410P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0990
_reflns_number_gt                3779
_reflns_number_total             6443
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702108x-file001_1.cif
_cod_data_source_block           ib101t
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1432.1(2)
_cod_database_code               4304570
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C11 C 0.7519(3) 0.0330(2) 0.7290(2) 0.0424(7) Uani 1 1 d . . .
C12 C 0.4090(3) -0.0532(2) 0.7237(2) 0.0423(7) Uani 1 1 d . . .
H12 H 0.3767 -0.1168 0.7503 0.051 Uiso 1 1 calc R . .
C13 C 0.3836(3) 0.0643(2) 0.8017(2) 0.0419(6) Uani 1 1 d . . .
C14 C 0.0779(6) 0.4110(4) 0.3886(5) 0.1274(18) Uani 1 1 d . . .
H14A H 0.0023 0.4401 0.3658 0.153 Uiso 1 1 calc R . .
H14B H 0.1395 0.4760 0.4611 0.153 Uiso 1 1 calc R . .
C21 C 0.7548(3) -0.0636(3) 0.7636(3) 0.0523(8) Uani 1 1 d . . .
H21 H 0.8283 -0.0926 0.7796 0.063 Uiso 1 1 calc R . .
C22 C 0.3296(3) -0.1008(2) 0.5955(2) 0.0463(7) Uani 1 1 d . . .
H22A H 0.3624 -0.0418 0.5650 0.056 Uiso 1 1 calc R . .
H22B H 0.2353 -0.1067 0.5901 0.056 Uiso 1 1 calc R . .
C23 C 0.3130(3) 0.0628(2) 0.8829(2) 0.0455(7) Uani 1 1 d . . .
C31 C 0.6281(3) -0.1063(3) 0.7690(2) 0.0497(7) Uani 1 1 d . . .
H31 H 0.5983 -0.1702 0.7904 0.060 Uiso 1 1 calc R . .
C32 C 0.3404(3) -0.2267(3) 0.5196(3) 0.0518(8) Uani 1 1 d . . .
H32A H 0.2608 -0.2687 0.4522 0.062 Uiso 1 1 calc R . .
H32B H 0.3428 -0.2763 0.5644 0.062 Uiso 1 1 calc R . .
C33 C 0.2891(3) 0.1726(3) 0.9474(2) 0.0451(7) Uani 1 1 d . . .
C41 C 0.8634(3) 0.1151(3) 0.7147(2) 0.0441(7) Uani 1 1 d . . .
C42 C 0.4996(5) -0.3699(3) 0.4247(4) 0.1058(15) Uani 1 1 d . . .
H42A H 0.5121 -0.3900 0.4913 0.159 Uiso 1 1 calc R . .
H42B H 0.5743 -0.3774 0.3928 0.159 Uiso 1 1 calc R . .
H42C H 0.4173 -0.4254 0.3661 0.159 Uiso 1 1 calc R . .
C43 C 0.3359(3) 0.2795(3) 0.9334(3) 0.0477(7) Uani 1 1 d . . .
C51 C 0.9545(3) 0.0642(3) 0.6635(3) 0.0566(8) Uani 1 1 d . . .
H51 H 0.9415 -0.0205 0.6372 0.068 Uiso 1 1 calc R . .
C53 C 0.4034(3) 0.2700(3) 0.8504(3) 0.0495(7) Uani 1 1 d . . .
H53 H 0.4339 0.3405 0.8384 0.059 Uiso 1 1 calc R . .
C61 C 1.0640(3) 0.1360(4) 0.6507(3) 0.0665(9) Uani 1 1 d . . .
H61 H 1.1235 0.0994 0.6158 0.080 Uiso 1 1 calc R . .
C63 C 0.2646(4) -0.0511(3) 0.9035(3) 0.0742(11) Uani 1 1 d . . .
H63A H 0.1959 -0.1127 0.8348 0.111 Uiso 1 1 calc R . .
H63B H 0.2281 -0.0302 0.9689 0.111 Uiso 1 1 calc R . .
H63C H 0.3390 -0.0829 0.9199 0.111 Uiso 1 1 calc R . .
C71 C 1.0856(3) 0.2606(4) 0.6891(3) 0.0697(10) Uani 1 1 d . . .
H71 H 1.1593 0.3090 0.6802 0.084 Uiso 1 1 calc R . .
C73 C 0.0823(4) 0.1567(5) 0.9890(4) 0.0992(14) Uani 1 1 d . . .
H73A H 0.0671 0.2136 0.9551 0.149 Uiso 1 1 calc R . .
H73B H 0.0442 0.1702 1.0533 0.149 Uiso 1 1 calc R . .
H73C H 0.0403 0.0737 0.9307 0.149 Uiso 1 1 calc R . .
C81 C 0.9970(3) 0.3140(3) 0.7411(3) 0.0606(8) Uani 1 1 d . . .
H81 H 1.0118 0.3988 0.7673 0.073 Uiso 1 1 calc R . .
C83 C 0.3158(4) 0.4007(3) 1.0049(3) 0.0676(9) Uani 1 1 d . . .
H83A H 0.3508 0.4617 0.9784 0.101 Uiso 1 1 calc R . .
H83B H 0.3626 0.4270 1.0861 0.101 Uiso 1 1 calc R . .
H83C H 0.2212 0.3906 0.9959 0.101 Uiso 1 1 calc R . .
C91 C 0.8862(3) 0.2440(3) 0.7551(2) 0.0478(7) Uani 1 1 d . . .
C101 C 0.7975(4) 0.3043(3) 0.9554(3) 0.0785(11) Uani 1 1 d . . .
H10A H 0.7774 0.2177 0.9373 0.118 Uiso 1 1 calc R . .
H10B H 0.7362 0.3380 0.9950 0.118 Uiso 1 1 calc R . .
H10C H 0.8885 0.3457 1.0051 0.118 Uiso 1 1 calc R . .
B1 B 0.3330(5) -0.3983(4) 0.7595(4) 0.0765(13) Uani 1 1 d D . .
N11 N 0.5538(2) -0.03869(19) 0.73763(19) 0.0416(5) Uani 1 1 d . . .
N13 N 0.4283(2) 0.1671(2) 0.7857(2) 0.0465(6) Uani 1 1 d . . .
N21 N 0.6278(2) 0.04589(19) 0.71074(19) 0.0418(5) Uani 1 1 d . . .
S11 S 0.77953(8) 0.32608(7) 0.82192(7) 0.0555(2) Uani 1 1 d . . .
S12 S 0.49015(8) -0.21399(7) 0.46923(7) 0.0506(2) Uani 1 1 d . . .
Cu Cu 0.56026(4) 0.18205(3) 0.69067(3) 0.05083(13) Uani 1 1 d . . .
O13 O 0.2215(2) 0.17536(19) 1.02937(17) 0.0567(5) Uani 1 1 d . . .
Cl1 Cl 0.0194(2) 0.28261(17) 0.41322(18) 0.1699(7) Uani 1 1 d . . .
Cl2 Cl 0.1570(2) 0.3843(2) 0.28487(19) 0.2053(9) Uani 1 1 d . . .
F1 F 0.3855(15) -0.2855(8) 0.8175(13) 0.221(6) Uani 0.613(12) 1 d PD A 1
F2 F 0.3190(14) -0.4332(10) 0.6473(6) 0.163(5) Uani 0.613(12) 1 d PD A 1
F3 F 0.2025(5) -0.3995(5) 0.7744(7) 0.133(3) Uani 0.613(12) 1 d PD A 1
F4 F 0.3715(12) -0.4764(9) 0.7985(10) 0.111(3) Uani 0.613(12) 1 d PD A 1
F5 F 0.4408(18) -0.3807(10) 0.7095(18) 0.181(7) Uani 0.387(12) 1 d PD A 2
F7 F 0.331(3) -0.4833(19) 0.791(2) 0.189(10) Uani 0.387(12) 1 d PD A 2
F6 F 0.2316(16) -0.413(2) 0.6828(18) 0.301(12) Uani 0.387(12) 1 d PD A 2
F8 F 0.4097(11) -0.2861(10) 0.8505(11) 0.101(4) Uani 0.387(12) 1 d PD A 2
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N21 C11 C21 110.0(3) . . ?
N21 C11 C41 121.3(2) . . ?
C21 C11 C41 128.6(3) . . ?
N11 C12 C22 111.4(2) . . ?
N11 C12 C13 112.0(2) . . ?
C22 C12 C13 112.8(2) . . ?
N13 C13 C23 122.1(2) . . ?
N13 C13 C12 117.2(2) . . ?
C23 C13 C12 120.7(2) . . ?
Cl2 C14 Cl1 113.2(3) . . ?
C31 C21 C11 105.9(3) . . ?
C12 C22 C32 113.1(2) . . ?
C33 C23 C13 117.3(3) . . ?
C33 C23 C63 120.0(3) . . ?
C13 C23 C63 122.7(3) . . ?
N11 C31 C21 107.1(3) . . ?
C22 C32 S12 112.2(2) . . ?
O13 C33 C43 119.5(2) . . ?
O13 C33 C23 119.0(3) . . ?
C43 C33 C23 121.5(3) . . ?
C51 C41 C91 118.1(3) . . ?
C51 C41 C11 118.4(3) . . ?
C91 C41 C11 123.5(3) . . ?
C53 C43 C33 116.2(3) . . ?
C53 C43 C83 121.1(3) . . ?
C33 C43 C83 122.7(3) . . ?
C61 C51 C41 121.6(3) . . ?
N13 C53 C43 124.8(3) . . ?
C71 C61 C51 120.4(3) . . ?
C61 C71 C81 119.3(3) . . ?
C71 C81 C91 121.5(3) . . ?
C81 C91 C41 119.1(3) . . ?
C81 C91 S11 116.2(2) . . ?
C41 C91 S11 124.6(2) . . ?
F6 B1 F7 115.8(17) . . ?
F6 B1 F1 107.6(15) . . ?
F7 B1 F1 129.2(15) . . ?
F6 B1 F2 52.8(10) . . ?
F7 B1 F2 113.4(14) . . ?
F1 B1 F2 113.3(9) . . ?
F6 B1 F4 130.8(13) . . ?
F7 B1 F4 18.1(16) . . ?
F1 B1 F4 119.9(10) . . ?
F2 B1 F4 112.4(7) . . ?
F6 B1 F8 125.0(14) . . ?
F7 B1 F8 110.7(14) . . ?
F1 B1 F8 18.8(11) . . ?
F2 B1 F8 128.0(9) . . ?
F4 B1 F8 101.3(8) . . ?
F6 B1 F3 54.5(10) . . ?
F7 B1 F3 89.0(13) . . ?
F1 B1 F3 95.9(8) . . ?
F2 B1 F3 106.6(7) . . ?
F4 B1 F3 106.1(7) . . ?
F8 B1 F3 100.2(7) . . ?
F6 B1 F5 104.0(11) . . ?
F7 B1 F5 111.3(13) . . ?
F1 B1 F5 80.8(9) . . ?
F2 B1 F5 55.1(7) . . ?
F4 B1 F5 95.5(9) . . ?
F8 B1 F5 84.2(10) . . ?
F3 B1 F5 156.4(9) . . ?
C31 N11 N21 111.3(2) . . ?
C31 N11 C12 128.1(2) . . ?
N21 N11 C12 120.5(2) . . ?
C53 N13 C13 118.2(2) . . ?
C53 N13 Cu 117.73(19) . . ?
C13 N13 Cu 123.14(18) . . ?
C11 N21 N11 105.7(2) . . ?
C11 N21 Cu 131.05(18) . . ?
N11 N21 Cu 121.47(17) . . ?
C91 S11 C101 102.44(15) . . ?
C91 S11 Cu 98.62(10) . . ?
C101 S11 Cu 105.11(14) . . ?
C42 S12 C32 100.44(18) . . ?
C42 S12 Cu 107.13(15) . 2_656 ?
C32 S12 Cu 107.35(10) . 2_656 ?
N21 Cu N13 92.27(9) . . ?
N21 Cu S12 128.14(7) . 2_656 ?
N13 Cu S12 123.17(7) . 2_656 ?
N21 Cu S11 87.81(7) . . ?
N13 Cu S11 109.74(7) . . ?
S12 Cu S11 109.82(3) 2_656 . ?
C33 O13 C73 114.4(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C11 N21 1.334(3) . ?
C11 C21 1.398(4) . ?
C11 C41 1.472(4) . ?
C12 N11 1.470(3) . ?
C12 C22 1.522(4) . ?
C12 C13 1.524(4) . ?
C13 N13 1.347(3) . ?
C13 C23 1.392(4) . ?
C14 Cl2 1.668(5) . ?
C14 Cl1 1.721(5) . ?
C21 C31 1.361(4) . ?
C22 C32 1.525(4) . ?
C23 C33 1.392(4) . ?
C23 C63 1.510(4) . ?
C31 N11 1.348(3) . ?
C32 S12 1.818(3) . ?
C33 O13 1.371(3) . ?
C33 C43 1.382(4) . ?
C41 C51 1.384(4) . ?
C41 C91 1.412(4) . ?
C42 S12 1.797(3) . ?
C43 C53 1.372(4) . ?
C43 C83 1.506(4) . ?
C51 C61 1.380(4) . ?
C53 N13 1.334(3) . ?
C61 C71 1.366(5) . ?
C71 C81 1.379(5) . ?
C73 O13 1.402(4) . ?
C81 C91 1.387(4) . ?
C91 S11 1.784(3) . ?
C101 S11 1.799(4) . ?
B1 F6 1.236(11) . ?
B1 F7 1.237(14) . ?
B1 F1 1.241(10) . ?
B1 F2 1.308(7) . ?
B1 F4 1.314(8) . ?
B1 F8 1.385(10) . ?
B1 F3 1.424(7) . ?
B1 F5 1.425(10) . ?
N11 N21 1.351(3) . ?
N13 Cu 2.040(2) . ?
N21 Cu 2.001(2) . ?
S11 Cu 2.4522(11) . ?
S12 Cu 2.2005(9) 2_656 ?
Cu S12 2.2005(9) 2_656 ?
