#------------------------------------------------------------------------------
#$Date: 2019-11-25 00:09:15 +0200 (Mon, 25 Nov 2019) $
#$Revision: 239744 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/01/4350110.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_4350110
loop_
_publ_author_name
'Cammi, Roberto'
'Gennari, Marcello'
'Giannetto, Marco'
'Lanfranchi, Maurizio'
'Marchio, Luciano'
'Mori, Giovanni'
'Paiola, Cristiano'
'Pellinghelli, Maria Angela'
_publ_section_title
;
 Synthesis, structure, and electrochemical properties of copper(I)
 complexes with S/N homoscorpionate and heteroscorpionate ligands.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4333
_journal_page_last               4345
_journal_paper_doi               10.1021/ic048221j
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C48 H44 B2 Cu2 N24 S6, 4(C H Cl3)'
_chemical_formula_sum            'C52 H48 B2 Cl12 Cu2 N24 S6'
_chemical_formula_weight         1775.60
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                92.892(2)
_cell_angle_beta                 115.5590(10)
_cell_angle_gamma                105.7160(10)
_cell_formula_units_Z            1
_cell_length_a                   12.5420(10)
_cell_length_b                   13.0700(10)
_cell_length_c                   14.2150(10)
_cell_measurement_reflns_used    8799
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.99
_cell_measurement_theta_min      1.72
_cell_volume                     1985.7(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 0.910
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'Smart Bruker AXS 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  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0605
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21694
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.148
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.696
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.006
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         8719
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0525
_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)+(0.0635P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1305
_reflns_number_gt                5077
_reflns_number_total             8719
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048221jsi20041217_052926.cif
_cod_data_source_block           5a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1985.6(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4350110
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
C1S C 0.9596(5) 0.3274(5) 0.8730(5) 0.1052(19) Uani 1 1 d . . .
H1S H 1.0443 0.3532 0.9326 0.126 Uiso 1 1 calc R . .
C42 C 0.0945(4) -0.0744(4) 0.4728(3) 0.0661(11) Uani 1 1 d . . .
H42 H 0.0249 -0.0624 0.4206 0.079 Uiso 1 1 calc R . .
C13 C -0.1097(3) 0.0659(2) 0.1403(2) 0.0332(7) Uani 1 1 d . . .
C22 C 0.2159(3) 0.0071(3) 0.3830(2) 0.0384(7) Uani 1 1 d . . .
C12 C 0.2628(3) 0.0539(2) 0.2553(3) 0.0358(7) Uani 1 1 d . . .
C11 C 0.2595(3) 0.3560(2) 0.1799(3) 0.0374(7) Uani 1 1 d . . .
C23 C -0.1739(3) 0.2075(3) 0.1343(2) 0.0361(7) Uani 1 1 d . . .
C51 C 0.3793(6) 0.5749(6) 0.6064(4) 0.110(2) Uani 1 1 d . . .
H51 H 0.3651 0.5576 0.6636 0.132 Uiso 1 1 calc R . .
C32 C 0.2057(3) -0.0464(3) 0.4690(3) 0.0467(8) Uani 1 1 d . . .
C21 C 0.2996(3) 0.4420(3) 0.3354(3) 0.0456(8) Uani 1 1 d . . .
C33 C -0.2534(3) 0.2767(3) 0.1205(3) 0.0420(8) Uani 1 1 d . . .
C52 C 0.0882(5) -0.1218(4) 0.5575(4) 0.0842(15) Uani 1 1 d . . .
H52 H 0.0149 -0.1404 0.5638 0.101 Uiso 1 1 calc R . .
C72 C 0.2991(5) -0.1104(4) 0.6197(4) 0.0806(14) Uani 1 1 d . . .
H72 H 0.3688 -0.1234 0.6707 0.097 Uiso 1 1 calc R . .
C81 C 0.3977(4) 0.5482(3) 0.2282(4) 0.0770(14) Uani 1 1 d . . .
H81B H 0.4801 0.5440 0.2510 0.115 Uiso 1 1 calc R . .
H81A H 0.4027 0.6134 0.2667 0.115 Uiso 1 1 calc R . .
H81C H 0.3599 0.5490 0.1535 0.115 Uiso 1 1 calc R . .
C53 C -0.2952(5) 0.4410(4) 0.0889(4) 0.0825(15) Uani 1 1 d . . .
H53 H -0.2760 0.5097 0.0729 0.099 Uiso 1 1 calc R . .
C31 C 0.3517(4) 0.5249(3) 0.4317(3) 0.0559(10) Uani 1 1 d . . .
C82 C 0.3677(4) -0.0736(3) 0.3541(3) 0.0574(10) Uani 1 1 d . . .
H82A H 0.4533 -0.0291 0.3962 0.086 Uiso 1 1 calc R . .
H82B H 0.3567 -0.1076 0.2876 0.086 Uiso 1 1 calc R . .
H82C H 0.3461 -0.1282 0.3914 0.086 Uiso 1 1 calc R . .
C43 C -0.2179(4) 0.3787(3) 0.1008(4) 0.0695(13) Uani 1 1 d . . .
H43 H -0.1445 0.4053 0.0954 0.083 Uiso 1 1 calc R . .
C73 C -0.4254(4) 0.2978(4) 0.1221(4) 0.0677(12) Uani 1 1 d . . .
H73 H -0.4969 0.2703 0.1302 0.081 Uiso 1 1 calc R . .
C83 C -0.3403(3) 0.0215(3) 0.0715(3) 0.0550(10) Uani 1 1 d . . .
H83A H -0.3722 0.0269 0.1214 0.082 Uiso 1 1 calc R . .
H83C H -0.3399 -0.0511 0.0581 0.082 Uiso 1 1 calc R . .
H83B H -0.3924 0.0392 0.0063 0.082 Uiso 1 1 calc R . .
C41 C 0.3266(5) 0.4978(4) 0.5136(4) 0.0937(16) Uani 1 1 d . . .
H41 H 0.2751 0.4288 0.5073 0.112 Uiso 1 1 calc R . .
C71 C 0.4731(6) 0.6954(4) 0.5265(5) 0.105(2) Uani 1 1 d . . .
H71 H 0.5242 0.7636 0.5304 0.125 Uiso 1 1 calc R . .
C62 C 0.1908(6) -0.1397(4) 0.6290(4) 0.0883(16) Uani 1 1 d . . .
H62 H 0.1885 -0.1720 0.6852 0.106 Uiso 1 1 calc R . .
C61 C 0.4529(5) 0.6772(5) 0.6118(5) 0.1006(19) Uani 1 1 d . . .
H61 H 0.4872 0.7316 0.6713 0.121 Uiso 1 1 calc R . .
C63 C -0.3995(4) 0.4001(4) 0.1011(4) 0.0668(12) Uani 1 1 d . . .
H63 H -0.4519 0.4406 0.0953 0.080 Uiso 1 1 calc R . .
B B 0.1192(3) 0.1708(3) 0.1854(3) 0.0326(8) Uani 1 1 d . . .
N12 N 0.1815(2) 0.1005(2) 0.2604(2) 0.0343(6) Uani 1 1 d . . .
N11 N 0.2015(2) 0.2904(2) 0.2259(2) 0.0358(6) Uani 1 1 d . . .
N13 N -0.0132(2) 0.15786(19) 0.1737(2) 0.0319(6) Uani 1 1 d . . .
N23 N -0.0519(2) 0.2472(2) 0.1702(2) 0.0369(6) Uani 1 1 d . . .
N32 N 0.2860(2) -0.0057(2) 0.3341(2) 0.0407(7) Uani 1 1 d . . .
N22 N 0.1530(2) 0.0721(2) 0.3413(2) 0.0380(6) Uani 1 1 d . . .
N33 N -0.2130(2) 0.0969(2) 0.1155(2) 0.0358(6) Uani 1 1 d . . .
N21 N 0.2275(2) 0.3437(2) 0.3235(2) 0.0421(7) Uani 1 1 d . . .
N43 N -0.3557(3) 0.2355(3) 0.1317(3) 0.0559(8) Uani 1 1 d . . .
N42 N 0.3088(3) -0.0640(3) 0.5406(3) 0.0654(9) Uani 1 1 d . . .
N31 N 0.3214(3) 0.4537(2) 0.2488(2) 0.0455(7) Uani 1 1 d . . .
N41 N 0.4243(4) 0.6214(3) 0.4369(3) 0.0883(13) Uani 1 1 d . . .
S13 S -0.10605(8) -0.06390(7) 0.13326(7) 0.0429(2) Uani 1 1 d . . .
S11 S 0.26309(9) 0.32793(7) 0.06341(7) 0.0455(2) Uani 1 1 d . . .
S12 S 0.32788(8) 0.06356(8) 0.17186(8) 0.0481(2) Uani 1 1 d . . .
Cu Cu 0.21761(4) 0.14257(3) 0.04002(3) 0.04279(14) Uani 1 1 d . . .
Cl1 Cl 0.9038(3) 0.4353(2) 0.8544(4) 0.2609(19) Uani 1 1 d . . .
Cl2 Cl 0.87256(19) 0.21897(18) 0.90229(13) 0.1393(7) Uani 1 1 d . . .
Cl3 Cl 0.9701(2) 0.2838(2) 0.7622(2) 0.1683(9) Uani 1 1 d . . .
C2S C 0.3197(8) 0.2043(6) 0.7454(6) 0.099(3) Uani 0.784(6) 1 d PD A 1
H2S H 0.2584 0.1409 0.7480 0.119 Uiso 0.784(6) 1 calc PR A 1
Cl6 Cl 0.3241(4) 0.3138(3) 0.8163(4) 0.1534(17) Uani 0.784(6) 1 d PD A 1
Cl4 Cl 0.4703(2) 0.1859(2) 0.8077(3) 0.1380(14) Uani 0.784(6) 1 d PD A 1
Cl5 Cl 0.2806(3) 0.2088(3) 0.6165(2) 0.1415(12) Uani 0.784(6) 1 d PD A 1
C2SA C 0.271(2) 0.1990(18) 0.7533(16) 0.27(5) Uani 0.216(6) 1 d PD A 2
H2SA H 0.2045 0.1452 0.7609 0.329 Uiso 0.216(6) 1 calc PR A 2
Cl9 Cl 0.2346(13) 0.298(2) 0.679(2) 0.38(2) Uani 0.216(6) 1 d PD A 2
Cl8 Cl 0.342(3) 0.1574(11) 0.6823(18) 0.281(14) Uani 0.216(6) 1 d PD A 2
Cl7 Cl 0.4008(12) 0.2855(9) 0.8673(8) 0.132(5) Uani 0.216(6) 1 d PD A 2
H H 0.108(2) 0.143(2) 0.103(2) 0.029(7) Uiso 1 1 d . . .
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'
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'
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
Cl3 C1S Cl1 109.7(4) . .
Cl3 C1S Cl2 109.2(3) . .
Cl1 C1S Cl2 114.7(3) . .
C32 C42 C52 118.3(4) . .
N13 C13 N33 105.8(3) . .
N13 C13 S13 127.7(2) . .
N33 C13 S13 126.5(2) . .
N22 C22 N32 111.3(3) . .
N22 C22 C32 122.3(3) . .
N32 C22 C32 126.4(3) . .
N12 C12 N32 105.8(3) . .
N12 C12 S12 129.4(2) . .
N32 C12 S12 124.8(2) . .
N11 C11 N31 105.7(3) . .
N11 C11 S11 129.4(2) . .
N31 C11 S11 125.0(2) . .
N23 C23 N33 110.8(3) . .
N23 C23 C33 122.9(3) . .
N33 C23 C33 126.2(3) . .
C61 C51 C41 118.7(6) . .
N42 C32 C42 123.7(3) . .
N42 C32 C22 117.1(3) . .
C42 C32 C22 119.3(3) . .
N21 C21 N31 110.8(3) . .
N21 C21 C31 122.7(4) . .
N31 C21 C31 126.4(3) . .
N43 C33 C43 123.6(3) . .
N43 C33 C23 116.5(3) . .
C43 C33 C23 119.9(3) . .
C62 C52 C42 118.2(5) . .
N42 C72 C62 122.9(4) . .
C63 C53 C43 119.0(4) . .
N41 C31 C41 122.6(4) . .
N41 C31 C21 118.4(4) . .
C41 C31 C21 119.0(4) . .
C33 C43 C53 117.9(4) . .
N43 C73 C63 124.3(4) . .
C31 C41 C51 119.2(5) . .
N41 C71 C61 124.6(6) . .
C52 C62 C72 120.4(4) . .
C71 C61 C51 117.3(5) . .
C53 C63 C73 118.3(4) . .
N11 B N12 110.2(3) . .
N11 B N13 110.1(2) . .
N12 B N13 111.5(2) . .
C12 N12 N22 110.8(2) . .
C12 N12 B 127.1(3) . .
N22 N12 B 122.0(2) . .
C11 N11 N21 110.9(2) . .
C11 N11 B 129.0(3) . .
N21 N11 B 120.1(3) . .
C13 N13 N23 111.3(2) . .
C13 N13 B 127.0(2) . .
N23 N13 B 119.6(2) . .
C23 N23 N13 104.9(2) . .
C12 N32 C22 107.0(3) . .
C12 N32 C82 123.7(3) . .
C22 N32 C82 129.3(3) . .
C22 N22 N12 105.2(2) . .
C23 N33 C13 107.2(2) . .
C23 N33 C83 128.6(3) . .
C13 N33 C83 124.1(3) . .
C21 N21 N11 105.4(3) . .
C73 N43 C33 116.8(3) . .
C72 N42 C32 116.5(4) . .
C11 N31 C21 107.2(3) . .
C11 N31 C81 122.9(3) . .
C21 N31 C81 129.9(3) . .
C31 N41 C71 117.5(5) . .
C13 S13 Cu 106.13(11) . 2
C11 S11 Cu 101.42(11) . .
C12 S12 Cu 106.02(11) . .
S13 Cu S12 124.64(4) 2 .
S13 Cu S11 111.54(4) 2 .
S12 Cu S11 120.95(4) . .
Cl6 C2S Cl5 115.3(5) . .
Cl6 C2S Cl4 108.7(5) . .
Cl5 C2S Cl4 108.6(5) . .
Cl9 C2SA Cl8 93.2(17) . .
Cl9 C2SA Cl7 97.6(13) . .
Cl8 C2SA Cl7 101.9(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1S Cl3 1.718(7) .
C1S Cl1 1.720(6) .
C1S Cl2 1.729(6) .
C42 C32 1.368(5) .
C42 C52 1.404(6) .
C13 N13 1.339(4) .
C13 N33 1.369(4) .
C13 S13 1.708(3) .
C22 N22 1.305(4) .
C22 N32 1.371(4) .
C22 C32 1.474(5) .
C12 N12 1.346(4) .
C12 N32 1.370(4) .
C12 S12 1.698(3) .
C11 N11 1.349(4) .
C11 N31 1.369(4) .
C11 S11 1.700(3) .
C23 N23 1.320(4) .
C23 N33 1.366(4) .
C23 C33 1.480(4) .
C51 C61 1.382(8) .
C51 C41 1.395(7) .
C32 N42 1.345(5) .
C21 N21 1.310(4) .
C21 N31 1.378(4) .
C21 C31 1.473(5) .
C33 N43 1.331(4) .
C33 C43 1.370(5) .
C52 C62 1.342(7) .
C72 N42 1.340(5) .
C72 C62 1.374(7) .
C81 N31 1.471(5) .
C53 C63 1.362(6) .
C53 C43 1.391(5) .
C31 N41 1.317(5) .
C31 C41 1.369(6) .
C82 N32 1.477(4) .
C73 N43 1.319(5) .
C73 C63 1.368(6) .
C83 N33 1.461(4) .
C71 N41 1.346(6) .
C71 C61 1.360(8) .
B N11 1.536(4) .
B N12 1.537(4) .
B N13 1.555(4) .
N12 N22 1.384(3) .
N11 N21 1.380(4) .
N13 N23 1.376(3) .
S13 Cu 2.2524(10) 2
S11 Cu 2.3047(10) .
S12 Cu 2.2854(10) .
Cu S13 2.2524(10) 2
C2S Cl6 1.682(8) .
C2S Cl5 1.689(8) .
C2S Cl4 1.798(9) .
C2SA Cl9 1.736(19) .
C2SA Cl8 1.759(19) .
C2SA Cl7 1.761(19) .
