#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:22:20 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179787 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/83/7008341.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_7008341
loop_
_publ_author_name
'Wang, Ming-Sheng'
'Guo, Guo-Cong'
'Fu, Ming-Lai'
'Xu, Ling'
'Cai, Li-Zhen'
'Huang, Jin-Shun'
_publ_section_title
;
 Self-assembly of copper(ii) complexes with ladder, bi-rack,
 rack--ladder--rack and layer structures by the directional-bonding
 approach using a T-shaped ligand.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2899
_journal_page_last               2907
_journal_paper_doi               10.1039/b501782c
_journal_year                    2005
_chemical_formula_moiety         'C44 H46 Cu5 N4 O30'
_chemical_formula_sum            'C44 H46 Cu5 N4 O30'
_chemical_formula_weight         1428.55
_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                116.388(16)
_cell_angle_beta                 92.26(3)
_cell_angle_gamma                102.76(2)
_cell_formula_units_Z            1
_cell_length_a                   8.751(4)
_cell_length_b                   12.731(5)
_cell_length_c                   13.573(8)
_cell_measurement_reflns_used    1594
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0177
_cell_volume                     1304.7(11)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2002)'
_computing_publication_material  'Siemens SHELXTLTM 5'
_computing_structure_refinement  'Siemens SHELXTLTM 5'
_computing_structure_solution    'Siemens SHELXTLTM 5'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating-anode generator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0978
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8541
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    2.107
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'
_exptl_crystal_colour            'bluish green'
_exptl_crystal_density_diffrn    1.818
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             723
_exptl_crystal_size_max          0.3000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         1.383
_refine_diff_density_min         -0.874
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         4566
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1216
_refine_ls_R_factor_gt           0.0677
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1069P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_wR_factor_gt          0.1665
_refine_ls_wR_factor_ref         0.2071
_reflns_number_gt                2480
_reflns_number_total             4566
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b501782c.txt
_cod_data_source_block           2e
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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_sg_symbol_H-M      P-1
_cod_database_code               7008341
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
Cu1 Cu -0.09523(2) 0.322481(17) 0.324863(16) 0.03863(7) Uani 1 1 d . . .
Cu2 Cu 0.11448(2) 0.226200(17) 0.110903(16) 0.03727(7) Uani 1 1 d . . .
Cu3 Cu 0.5000 0.0000 0.5000 0.04235(11) Uani 1 2 d S . .
O1W O -0.04000(13) 0.49682(9) 0.36657(10) 0.0459(4) Uani 1 1 d . . .
O2W O -0.13636(13) 0.15744(9) 0.31342(10) 0.0501(4) Uani 1 1 d . . .
O3W O 0.05531(13) 0.07655(9) 0.12948(9) 0.0450(4) Uani 1 1 d . . .
O11 O -0.14927(13) 0.12839(9) -0.04679(9) 0.0473(4) Uani 1 1 d . . .
O12 O -0.10410(11) 0.24277(9) 0.13275(8) 0.0371(4) Uani 1 1 d . . .
O13 O -0.76490(14) 0.06110(10) -0.08124(10) 0.0549(5) Uani 1 1 d . . .
O14 O -0.67185(12) 0.20487(10) 0.09374(9) 0.0457(4) Uani 1 1 d . . .
O15 O -0.60309(15) -0.00161(10) -0.32104(9) 0.0504(5) Uani 1 1 d . . .
O16 O -0.48193(18) 0.18402(10) -0.19272(10) 0.0703(6) Uani 1 1 d . . .
H16A H -0.5163 0.2008 -0.2394 0.105 Uiso 1 1 calc R . .
C11 C -0.19684(17) 0.18252(14) 0.04022(13) 0.0380(6) Uani 1 1 d . . .
C12 C -0.3719(2) 0.18408(13) 0.05149(13) 0.0428(6) Uani 1 1 d . . .
H12A H -0.3931 0.2360 0.1204 0.051 Uiso 1 1 calc R . .
C13 C -0.48967(19) 0.11873(14) -0.02758(14) 0.0422(6) Uani 1 1 d . . .
C14 C -0.65696(19) 0.12748(14) -0.00519(13) 0.0441(6) Uani 1 1 d . . .
C15 C -0.4812(2) 0.03072(14) -0.14787(13) 0.0435(6) Uani 1 1 d . . .
H15A H -0.3732 0.0242 -0.1536 0.052 Uiso 1 1 calc R . .
H15B H -0.5487 -0.0493 -0.1671 0.052 Uiso 1 1 calc R . .
C16 C -0.53063(19) 0.07004(13) -0.22667(13) 0.0387(6) Uani 1 1 d . . .
O21 O 0.15326(13) 0.33531(11) 0.47254(10) 0.0587(5) Uani 1 1 d . . .
O22 O 0.12931(11) 0.32679(8) 0.30810(8) 0.0344(4) Uani 1 1 d . . .
O23 O 0.76101(14) 0.37231(10) 0.51153(9) 0.0524(5) Uani 1 1 d . . .
O24 O 0.68482(12) 0.31965(9) 0.33618(9) 0.0409(4) Uani 1 1 d . . .
O25 O 0.50010(13) 0.16381(9) 0.52335(9) 0.0440(4) Uani 1 1 d . . .
O26 O 0.4414(2) 0.27407(11) 0.69086(11) 0.0825(6) Uani 1 1 d . . .
C21 C 0.21153(19) 0.33000(14) 0.38794(14) 0.0411(6) Uani 1 1 d . . .
C22 C 0.37974(16) 0.32741(12) 0.37866(13) 0.0318(5) Uani 1 1 d . . .
H22A H 0.4113 0.3145 0.3105 0.038 Uiso 1 1 calc R . .
C23 C 0.48947(17) 0.34153(12) 0.45692(13) 0.0321(5) Uani 1 1 d . . .
C24 C 0.65590(18) 0.34264(12) 0.43278(13) 0.0339(5) Uani 1 1 d . . .
C25 C 0.4648(2) 0.36216(14) 0.57394(13) 0.0403(6) Uani 1 1 d . . .
H25A H 0.5454 0.4338 0.6271 0.048 Uiso 1 1 calc R . .
H25B H 0.3625 0.3788 0.5866 0.048 Uiso 1 1 calc R . .
C26 C 0.4714(2) 0.25741(14) 0.59633(13) 0.0446(6) Uani 1 1 d . . .
N31 N 0.16465(16) 0.36446(11) 0.07319(12) 0.0448(5) Uani 1 1 d . . .
C31 C 0.1533(3) 0.47379(17) 0.14148(18) 0.0697(9) Uani 1 1 d . . .
H31A H 0.1170 0.4863 0.2083 0.084 Uiso 1 1 calc R . .
C32 C 0.1925(3) 0.57062(19) 0.1187(2) 0.0973(13) Uani 1 1 d . . .
H32A H 0.1817 0.6465 0.1686 0.117 Uiso 1 1 calc R . .
C33 C 0.2472(3) 0.55319(17) 0.0221(2) 0.0870(11) Uani 1 1 d . . .
H33A H 0.2783 0.6174 0.0054 0.104 Uiso 1 1 calc R . .
C34 C 0.2557(3) 0.44070(19) -0.0492(2) 0.0943(12) Uani 1 1 d . . .
H34A H 0.2872 0.4250 -0.1180 0.113 Uiso 1 1 calc R . .
C35 C 0.2171(3) 0.34918(17) -0.01919(17) 0.0691(9) Uani 1 1 d . . .
H35A H 0.2291 0.2730 -0.0672 0.083 Uiso 1 1 calc R . .
N41 N 0.72520(15) 0.06133(10) 0.57604(10) 0.0371(5) Uani 1 1 d . . .
C41 C 0.7808(2) 0.00894(15) 0.62997(15) 0.0529(7) Uani 1 1 d . . .
H41A H 0.7112 -0.0547 0.6349 0.064 Uiso 1 1 calc R . .
C42 C 0.9384(2) 0.04492(17) 0.67936(16) 0.0663(8) Uani 1 1 d . . .
H42A H 0.9710 0.0101 0.7210 0.080 Uiso 1 1 calc R . .
C43 C 1.0458(3) 0.13287(19) 0.66579(17) 0.0730(9) Uani 1 1 d . . .
H43A H 1.1534 0.1538 0.6924 0.088 Uiso 1 1 calc R . .
C44 C 0.9892(2) 0.18757(18) 0.61240(16) 0.0686(8) Uani 1 1 d . . .
H44A H 1.0569 0.2507 0.6056 0.082 Uiso 1 1 calc R . .
C45 C 0.8272(2) 0.14854(15) 0.56705(16) 0.0553(7) Uani 1 1 d . . .
H45A H 0.7906 0.1859 0.5292 0.066 Uiso 1 1 calc R . .
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'
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
O24 Cu1 O1W 91.18(5) 1_455 . ?
O24 Cu1 O22 177.68(6) 1_455 . ?
O1W Cu1 O22 87.87(5) . . ?
O24 Cu1 O2W 90.30(6) 1_455 . ?
O1W Cu1 O2W 168.98(5) . . ?
O22 Cu1 O2W 91.04(5) . . ?
O24 Cu1 O12 100.46(5) 1_455 . ?
O1W Cu1 O12 99.30(5) . . ?
O22 Cu1 O12 77.62(5) . . ?
O2W Cu1 O12 91.17(5) . . ?
O14 Cu2 O12 176.96(6) 1_655 . ?
O14 Cu2 O3W 89.18(6) 1_655 . ?
O12 Cu2 O3W 88.04(6) . . ?
O14 Cu2 N31 91.11(6) 1_655 . ?
O12 Cu2 N31 91.79(6) . . ?
O3W Cu2 N31 173.32(5) . . ?
O14 Cu2 O22 102.27(5) 1_655 . ?
O12 Cu2 O22 76.19(5) . . ?
O3W Cu2 O22 83.40(5) . . ?
N31 Cu2 O22 103.05(6) . . ?
O25 Cu3 O25 180.0 2_656 . ?
O25 Cu3 N41 89.39(6) 2_656 . ?
O25 Cu3 N41 90.61(6) . . ?
O25 Cu3 N41 90.61(6) 2_656 2_656 ?
O25 Cu3 N41 89.39(6) . 2_656 ?
N41 Cu3 N41 180.0 . 2_656 ?
C11 O12 Cu2 110.03(10) . . ?
C11 O12 Cu1 143.48(10) . . ?
Cu2 O12 Cu1 103.49(5) . . ?
C14 O14 Cu2 115.04(10) . 1_455 ?
O11 C11 O12 121.84(15) . . ?
O11 C11 C12 125.04(13) . . ?
O12 C11 C12 113.11(13) . . ?
C13 C12 C11 124.59(15) . . ?
C12 C13 C14 119.45(15) . . ?
C12 C13 C15 126.35(17) . . ?
C14 C13 C15 114.19(13) . . ?
O13 C14 O14 125.51(16) . . ?
O13 C14 C13 117.12(14) . . ?
O14 C14 C13 117.37(13) . . ?
C16 C15 C13 112.25(16) . . ?
O15 C16 O16 122.84(19) . . ?
O15 C16 C15 122.91(16) . . ?
O16 C16 C15 114.04(13) . . ?
C21 O22 Cu1 114.80(11) . . ?
C21 O22 Cu2 134.40(10) . . ?
Cu1 O22 Cu2 102.04(5) . . ?
C24 O24 Cu1 111.79(11) . 1_655 ?
C26 O25 Cu3 138.12(14) . . ?
O21 C21 O22 120.89(16) . . ?
O21 C21 C22 121.34(17) . . ?
O22 C21 C22 117.78(16) . . ?
C23 C22 C21 127.13(16) . . ?
C22 C23 C24 118.89(16) . . ?
C22 C23 C25 125.72(15) . . ?
C24 C23 C25 115.34(14) . . ?
O23 C24 O24 122.70(15) . . ?
O23 C24 C23 117.75(15) . . ?
O24 C24 C23 119.46(15) . . ?
C26 C25 C23 114.70(13) . . ?
O25 C26 O26 125.95(19) . . ?
O25 C26 C25 120.78(17) . . ?
O26 C26 C25 113.23(15) . . ?
C35 N31 C31 117.5(2) . . ?
C35 N31 Cu2 120.12(13) . . ?
C31 N31 Cu2 122.26(16) . . ?
N31 C31 C32 123.0(2) . . ?
C33 C32 C31 118.7(2) . . ?
C34 C33 C32 118.5(3) . . ?
C33 C34 C35 119.2(3) . . ?
N31 C35 C34 122.98(19) . . ?
C45 N41 C41 117.36(16) . . ?
C45 N41 Cu3 121.28(14) . . ?
C41 N41 Cu3 121.14(11) . . ?
N41 C41 C42 122.99(18) . . ?
C43 C42 C41 119.3(2) . . ?
C44 C43 C42 117.7(2) . . ?
C43 C44 C45 119.7(2) . . ?
N41 C45 C44 122.8(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 O24 1.9306(14) 1_455 ?
Cu1 O1W 1.9668(15) . ?
Cu1 O22 1.9784(14) . ?
Cu1 O2W 1.9850(16) . ?
Cu1 O12 2.3308(18) . ?
Cu2 O14 1.9562(15) 1_655 ?
Cu2 O12 1.9895(14) . ?
Cu2 O3W 1.9907(15) . ?
Cu2 N31 2.0077(19) . ?
Cu2 O22 2.3820(18) . ?
Cu3 O25 1.9651(15) 2_656 ?
Cu3 O25 1.9651(15) . ?
Cu3 N41 2.0005(16) . ?
Cu3 N41 2.0005(16) 2_656 ?
O11 C11 1.219(2) . ?
O12 C11 1.2699(18) . ?
O13 C14 1.2111(18) . ?
O14 C14 1.2983(19) . ?
O14 Cu2 1.9562(15) 1_455 ?
O15 C16 1.2315(18) . ?
O16 C16 1.271(2) . ?
C11 C12 1.549(2) . ?
C12 C13 1.283(2) . ?
C13 C14 1.525(3) . ?
C13 C15 1.532(2) . ?
C15 C16 1.455(3) . ?
O21 C21 1.255(2) . ?
O22 C21 1.257(2) . ?
O23 C24 1.241(2) . ?
O24 C24 1.260(2) . ?
O24 Cu1 1.9306(14) 1_655 ?
O25 C26 1.2518(19) . ?
O26 C26 1.253(3) . ?
C21 C22 1.489(2) . ?
C22 C23 1.325(2) . ?
C23 C24 1.504(2) . ?
C23 C25 1.523(3) . ?
C25 C26 1.506(3) . ?
N31 C35 1.299(3) . ?
N31 C31 1.315(2) . ?
C31 C32 1.376(4) . ?
C32 C33 1.356(4) . ?
C33 C34 1.347(3) . ?
C34 C35 1.377(4) . ?
N41 C45 1.317(2) . ?
N41 C41 1.329(3) . ?
C41 C42 1.392(3) . ?
C42 C43 1.379(3) . ?
C43 C44 1.352(4) . ?
C44 C45 1.409(3) . ?
