#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:39:42 +0100 (vie 25 de mar de 2016) $
#$Revision: 179801 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/97/7009719.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_7009719
loop_
_publ_author_name
'Carlucci, Lucia'
'Ciani, Gianfranco'
'Proserpio, Davide M.'
'Rizzato, Silvia'
_publ_section_title
;
 New examples of self-catenation in two three-dimensional polymeric
 co-ordination networks †
;
_journal_issue                   21
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3821
_journal_paper_doi               10.1039/b003092i
_journal_year                    2000
_chemical_formula_sum            'C24 H34 Cu N4 O9 S'
_chemical_formula_weight         618.15
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 106.095(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.0570(10)
_cell_length_b                   23.092(3)
_cell_length_c                   19.966(2)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.0
_cell_volume                     5784.0(11)
_computing_molecular_graphics    SCHAKAL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      293(2)
_diffrn_detector_type            CCD_plate
_diffrn_measured_fraction_theta_full 0.910
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device       SMART
_diffrn_measurement_method       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  0.0644
_diffrn_reflns_av_sigmaI/netI    0.0562
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            34404
_diffrn_reflns_theta_full        30.73
_diffrn_reflns_theta_max         30.73
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.882
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             2584
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.159
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         8200
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1274
_refine_ls_R_factor_obs          0.0782
_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)+(0.1490P)²+4.9494P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2527
_refine_ls_wR_factor_obs         0.2204
_reflns_number_observed          4954
_reflns_number_total             8200
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b003092i.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        5784.0(10)
_cod_original_sg_symbol_H-M      'C 2/c (#15)'
_cod_database_code               7009719
#BEGIN Tags that were not found in dictionaries:
_exptl_absorpt_correction_nazim  4.1
_diffrn_measurement_domega       0.30
_diffrn_measurement_rtime        35
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Cu1 Cu 0.2500 0.2500 0.5000 0.0543(3) Uani 1 2 d S . .
Cu2 Cu 0.0000 0.0000 0.5000 0.0429(2) Uani 1 2 d S . .
N1A N 0.1728(5) 0.2397(3) 0.5772(4) 0.071(6) Uiso 0.549(9) 1 d PGD A 1
C11A C 0.1426(6) 0.2870(3) 0.6086(4) 0.060(2) Uiso 0.549(9) 1 d PGD A 1
H11A H 0.1659 0.3237 0.6006 0.072 Uiso 0.549(9) 1 calc PR A 1
C12A C 0.0781(6) 0.2801(2) 0.6516(3) 0.075(3) Uiso 0.549(9) 1 d PGD A 1
H12A H 0.0576 0.3122 0.6730 0.090 Uiso 0.549(9) 1 calc PR A 1
C13A C 0.0438(5) 0.2259(2) 0.6633(3) 0.0423(18) Uiso 0.549(9) 1 d PGD A 1
C14A C 0.0741(5) 0.1787(3) 0.6320(3) 0.062(3) Uiso 0.549(9) 1 d PGD A 1
H14A H 0.0508 0.1419 0.6399 0.074 Uiso 0.549(9) 1 calc PR A 1
C15A C 0.1386(6) 0.1856(3) 0.5889(4) 0.049(2) Uiso 0.549(9) 1 d PGD A 1
H15A H 0.1591 0.1535 0.5676 0.059 Uiso 0.549(9) 1 calc PR A 1
C16A C -0.0272(5) 0.2202(4) 0.71130(13) 0.059(2) Uiso 0.549(9) 1 d PD . 1
H16A H -0.0781 0.2518 0.7013 0.070 Uiso 0.549(9) 1 calc PR A 1
H16B H -0.0672 0.1844 0.6999 0.070 Uiso 0.549(9) 1 calc PR A 1
N1B N 0.1767(5) 0.2391(2) 0.5761(3) 0.025(3) Uiso 0.451(9) 1 d PGD A 2
C11B C 0.2054(6) 0.2742(3) 0.6344(3) 0.058(3) Uiso 0.451(9) 1 d PGD A 2
H11B H 0.2546 0.3038 0.6369 0.070 Uiso 0.451(9) 1 calc PR A 2
C12B C 0.1611(8) 0.2652(4) 0.6888(4) 0.076(4) Uiso 0.451(9) 1 d PGD A 2
H12B H 0.1804 0.2888 0.7280 0.092 Uiso 0.451(9) 1 calc PR A 2
C13B C 0.0880(8) 0.2212(4) 0.6850(5) 0.077(4) Uiso 0.451(9) 1 d PGD A 2
C14B C 0.0593(8) 0.1861(4) 0.6267(5) 0.115(9) Uiso 0.451(9) 1 d PGD A 2
H14B H 0.0101 0.1565 0.6241 0.138 Uiso 0.451(9) 1 calc PR A 2
C15B C 0.1037(6) 0.1951(4) 0.5723(4) 0.057(3) Uiso 0.451(9) 1 d PGD A 2
H15B H 0.0843 0.1715 0.5330 0.069 Uiso 0.451(9) 1 calc PR A 2
C16B C 0.0588(3) 0.2157(12) 0.7529(6) 0.141(8) Uiso 0.451(9) 1 d PD . 2
H16C H 0.0893 0.1800 0.7755 0.169 Uiso 0.451(9) 1 calc PR A 2
H16D H 0.0917 0.2475 0.7830 0.169 Uiso 0.451(9) 1 calc PR A 2
N2 N 0.0884(3) -0.07133(14) 0.4980(2) 0.0474(8) Uani 1 1 d . . .
C21 C 0.0874(5) -0.1139(2) 0.5430(3) 0.0705(15) Uani 1 1 d . . .
H21 H 0.0452 -0.1094 0.5733 0.085 Uiso 1 1 calc R . .
C22 C 0.1458(6) -0.1641(3) 0.5467(4) 0.096(2) Uani 1 1 d . . .
H22 H 0.1395 -0.1936 0.5770 0.115 Uiso 1 1 calc R . .
C23 C 0.2136(5) -0.1701(2) 0.5050(4) 0.0836(19) Uani 1 1 d D . .
C24 C 0.2172(5) -0.1254(2) 0.4608(4) 0.085(2) Uani 1 1 d . . .
H24 H 0.2622 -0.1279 0.4320 0.102 Uiso 1 1 calc R . .
C25 C 0.1552(4) -0.0767(2) 0.4581(3) 0.0634(13) Uani 1 1 d . . .
H25 H 0.1599 -0.0468 0.4279 0.076 Uiso 1 1 calc R . .
C26 C 0.2832(4) -0.22321(14) 0.5093(5) 0.107(3) Uani 1 1 d D . .
H26A H 0.3272 -0.2188 0.4776 0.129 Uiso 1 1 calc R . .
H26B H 0.3300 -0.2269 0.5562 0.129 Uiso 1 1 calc R . .
N3 N 0.1149(3) 0.28635(16) 0.43654(18) 0.0469(8) Uani 1 1 d . A .
C31 C 0.0541(5) 0.2573(2) 0.3830(3) 0.0668(14) Uani 1 1 d . . .
H31 H 0.0726 0.2192 0.3765 0.080 Uiso 1 1 calc R A .
C32 C -0.0349(5) 0.2803(2) 0.3364(3) 0.0705(15) Uani 1 1 d . A .
H32 H -0.0748 0.2578 0.2997 0.085 Uiso 1 1 calc R . .
C33 C -0.0651(4) 0.3370(2) 0.3440(2) 0.0577(11) Uani 1 1 d . . .
C34 C -0.0042(4) 0.3664(2) 0.4014(3) 0.0619(13) Uani 1 1 d . A .
H34 H -0.0225 0.4041 0.4101 0.074 Uiso 1 1 calc R . .
C35 C 0.0845(3) 0.3402(2) 0.4462(3) 0.0573(11) Uani 1 1 d . . .
H35 H 0.1242 0.3610 0.4845 0.069 Uiso 1 1 calc R A .
C36 C -0.1602(5) 0.3629(3) 0.2906(3) 0.0803(17) Uani 1 1 d . A .
H36A H -0.1575 0.3504 0.2448 0.096 Uiso 1 1 calc R . .
H36B H -0.2244 0.3466 0.2985 0.096 Uiso 1 1 calc R . .
N4 N -0.3974(3) 0.48012(16) 0.09689(19) 0.0487(8) Uani 1 1 d . . .
C41 C -0.3003(5) 0.4598(3) 0.0989(3) 0.0756(16) Uani 1 1 d . . .
H41 H -0.2824 0.4556 0.0572 0.091 Uiso 1 1 calc R . .
C42 C -0.2264(5) 0.4449(3) 0.1597(3) 0.087(2) Uani 1 1 d . . .
H42 H -0.1590 0.4327 0.1585 0.105 Uiso 1 1 calc R . .
C43 C -0.2505(4) 0.4477(2) 0.2233(3) 0.0649(13) Uani 1 1 d . A .
C44 C -0.3465(5) 0.4722(3) 0.2214(3) 0.0706(15) Uani 1 1 d . . .
H44 H -0.3649 0.4784 0.2626 0.085 Uiso 1 1 calc R . .
C45 C -0.4171(4) 0.4880(2) 0.1576(3) 0.0631(13) Uani 1 1 d . . .
H45 H -0.4815 0.5050 0.1579 0.076 Uiso 1 1 calc R . .
C46 C -0.1706(5) 0.4271(3) 0.2897(3) 0.0771(16) Uani 1 1 d . . .
H46A H -0.1017 0.4444 0.2931 0.093 Uiso 1 1 calc R A .
H46B H -0.1933 0.4395 0.3297 0.093 Uiso 1 1 calc R . .
S S 0.16846(8) 0.09503(4) 0.41141(5) 0.0399(2) Uani 1 1 d . . .
O1 O 0.1875(2) 0.14703(12) 0.45548(16) 0.0513(7) Uani 1 1 d . . .
O2 O 0.1126(3) 0.05123(13) 0.44154(19) 0.0595(8) Uani 1 1 d . . .
O3 O 0.2705(3) 0.0724(2) 0.4072(3) 0.0913(14) Uani 1 1 d . . .
O4 O 0.1013(4) 0.1111(2) 0.34242(19) 0.0868(12) Uani 1 1 d . . .
O1W O 0.1138(4) 0.1421(2) 0.2130(3) 0.1018(15) Uiso 1 1 d . . .
O2W O 0.3875(7) 0.0754(4) 0.3141(5) 0.175(3) Uiso 1 1 d . . .
O3W O 0.3966(7) 0.0125(4) -0.0159(5) 0.162(3) Uiso 1 1 d . . .
O4W O 0.6817(10) 0.1317(6) 0.3073(7) 0.243(5) Uiso 1 1 d . . .
O5W O 0.5920(14) 0.0858(8) 0.4001(10) 0.320(8) 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'
N N 0.0061 0.0033 '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'
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'
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
N1B Cu1 N1B 180.0 7_556 . ?
N1B Cu1 N3 89.46(19) 7_556 . ?
N1B Cu1 N3 90.54(19) . . ?
N1B Cu1 N3 90.54(19) 7_556 7_556 ?
N1B Cu1 N3 89.46(19) . 7_556 ?
N3 Cu1 N3 180.000(1) . 7_556 ?
N3 Cu1 N1A 89.5(2) . . ?
N3 Cu1 N1A 90.5(2) 7_556 . ?
N3 Cu1 N1A 90.5(2) . 7_556 ?
N3 Cu1 N1A 89.5(2) 7_556 7_556 ?
N1A Cu1 N1A 180.0 . 7_556 ?
N1B Cu1 O1 91.45(18) 7_556 . ?
N1B Cu1 O1 88.55(18) . . ?
N3 Cu1 O1 91.54(13) . . ?
N3 Cu1 O1 88.46(13) 7_556 . ?
N1A Cu1 O1 88.72(19) . . ?
N1A Cu1 O1 91.28(19) 7_556 . ?
N1B Cu1 O1 88.55(18) 7_556 7_556 ?
N1B Cu1 O1 91.45(18) . 7_556 ?
N3 Cu1 O1 88.46(13) . 7_556 ?
N3 Cu1 O1 91.54(13) 7_556 7_556 ?
N1A Cu1 O1 91.28(19) . 7_556 ?
N1A Cu1 O1 88.72(19) 7_556 7_556 ?
O1 Cu1 O1 180.00(5) . 7_556 ?
C11A N1A C15A 120.0 . . ?
C11A N1A Cu1 120.6(3) . . ?
C15A N1A Cu1 118.7(3) . . ?
C12A C11A N1A 120.0 . . ?
C13A C12A C11A 120.0 . . ?
C12A C13A C14A 120.0 . . ?
C12A C13A C16A 118.3(5) . . ?
C14A C13A C16A 121.7(5) . . ?
C15A C14A C13A 120.0 . . ?
C14A C15A N1A 120.0 . . ?
C16A C16A C13A 116.8(7) 2_556 . ?
C11B N1B C15B 120.0 . . ?
C11B N1B Cu1 119.0(3) . . ?
C15B N1B Cu1 120.9(3) . . ?
N1B C11B C12B 120.0 . . ?
C13B C12B C11B 120.0 . . ?
C12B C13B C14B 120.0 . . ?
C12B C13B C16B 110.7(10) . . ?
C14B C13B C16B 129.0(10) . . ?
C13B C14B C15B 120.0 . . ?
C14B C15B N1B 120.0 . . ?
C16B C16B C13B 115.9(11) 2_556 . ?
C21 N2 C25 117.5(4) . . ?
C21 N2 Cu2 118.4(3) . . ?
C25 N2 Cu2 123.9(3) . . ?
N2 C21 C22 123.2(5) . . ?
C21 C22 C23 119.3(5) . . ?
C24 C23 C22 117.1(4) . . ?
C24 C23 C26 121.3(6) . . ?
C22 C23 C26 121.5(6) . . ?
C23 C24 C25 121.1(5) . . ?
N2 C25 C24 121.7(5) . . ?
C26 C26 C23 111.0(5) 7_546 . ?
C31 N3 C35 117.0(4) . . ?
C31 N3 Cu1 120.9(3) . . ?
C35 N3 Cu1 122.2(3) . . ?
N3 C31 C32 123.7(5) . . ?
C31 C32 C33 120.0(5) . . ?
C34 C33 C32 116.1(4) . . ?
C34 C33 C36 124.2(5) . . ?
C32 C33 C36 119.7(5) . . ?
C33 C34 C35 120.4(4) . . ?
N3 C35 C34 122.7(4) . . ?
C46 C36 C33 117.0(5) . . ?
C45 N4 C41 116.3(4) . . ?
C45 N4 Cu2 125.9(3) . 4_455 ?
C41 N4 Cu2 117.8(3) . 4_455 ?
N4 C41 C42 122.9(5) . . ?
C41 C42 C43 121.0(5) . . ?
C44 C43 C42 115.6(5) . . ?
C44 C43 C46 123.9(5) . . ?
C42 C43 C46 120.4(5) . . ?
C43 C44 C45 120.1(5) . . ?
N4 C45 C44 123.7(5) . . ?
C36 C46 C43 111.2(5) . . ?
O3 S O4 110.9(3) . . ?
O3 S O1 108.8(2) . . ?
O4 S O1 108.4(2) . . ?
O3 S O2 110.0(3) . . ?
O4 S O2 108.9(2) . . ?
O1 S O2 109.76(19) . . ?
S O2 Cu2 165.7(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
Cu1 N1B 2.022(6) 7_556 ?
Cu1 N1B 2.022(6) . ?
Cu1 N3 2.046(3) . ?
Cu1 N3 2.046(3) 7_556 ?
Cu1 N1A 2.079(7) . ?
Cu1 N1A 2.079(7) 7_556 ?
Cu1 O1 2.590(3) . ?
Cu1 O1 2.590(3) 7_556 ?
Cu2 N2 2.018(3) 5_556 ?
Cu2 N2 2.018(3) . ?
Cu2 N4 2.076(3) 8_556 ?
Cu2 N4 2.076(3) 4_445 ?
Cu2 O2 2.424(3) . ?
Cu2 O2 2.424(3) 5_556 ?
N1A C11A 1.370(4) . ?
N1A C15A 1.370(4) . ?
C11A C12A 1.370(4) . ?
C12A C13A 1.370(4) . ?
C13A C14A 1.370(4) . ?
C13A C16A 1.512(5) . ?
C14A C15A 1.370(4) . ?
C16A C16A 1.511(5) 2_556 ?
N1B C11B 1.381(5) . ?
N1B C15B 1.381(5) . ?
C11B C12B 1.381(5) . ?
C12B C13B 1.381(5) . ?
C13B C14B 1.381(5) . ?
C13B C16B 1.513(5) . ?
C14B C15B 1.381(5) . ?
C16B C16B 1.507(5) 2_556 ?
N2 C21 1.334(6) . ?
N2 C25 1.340(6) . ?
C21 C22 1.378(7) . ?
C22 C23 1.381(8) . ?
C23 C24 1.367(9) . ?
C23 C26 1.515(4) . ?
C24 C25 1.377(7) . ?
C26 C26 1.497(5) 7_546 ?
N3 C31 1.324(7) . ?
N3 C35 1.336(6) . ?
C31 C32 1.379(7) . ?
C32 C33 1.389(7) . ?
C33 C34 1.378(7) . ?
C33 C36 1.517(6) . ?
C34 C35 1.391(6) . ?
C36 C46 1.488(8) . ?
N4 C45 1.318(6) . ?
N4 C41 1.342(6) . ?
N4 Cu2 2.076(3) 4_455 ?
C41 C42 1.369(8) . ?
C42 C43 1.392(8) . ?
C43 C44 1.366(7) . ?
C43 C46 1.518(7) . ?
C44 C45 1.399(7) . ?
S O3 1.454(4) . ?
S O4 1.461(4) . ?
S O1 1.469(3) . ?
S O2 1.469(3) . ?
