#------------------------------------------------------------------------------
#$Date: 2025-08-21 03:19:08 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/41/4504181.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_4504181
loop_
_publ_author_name
'Wu, Shu-Ting'
'Long, La-Sheng'
'Huang, Rong-Bin'
'Zheng, Lan-Sun'
_publ_section_title
;
 pH-Dependent Assembly of Supramolecular Architectures from 0D to 2D
 Networks
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1746
_journal_paper_doi               10.1021/cg0608965
_journal_volume                  7
_journal_year                    2007
_chemical_formula_sum            'C58 H44 Cu2 N6 O8'
_chemical_formula_weight         1080.07
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.343(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.8317(12)
_cell_length_b                   21.157(4)
_cell_length_c                   20.679(4)
_cell_measurement_reflns_used    10287
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      55.968
_cell_measurement_theta_min      6.098
_cell_volume                     2544.1(9)
_computing_cell_refinement       'SHELXTL-Plus (Sheldrick, 1990)'
_computing_data_collection       'SHELXTL-Plus (Sheldrick, 1990)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1990)'
_computing_molecular_graphics    'SHELXTL V.5.0 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Smart Apex 2000'
_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  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            19464
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.38
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.899
_exptl_absorpt_correction_T_max  0.8268
_exptl_absorpt_correction_T_min  0.7264
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4975
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0358
_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)+(0.0470P)²+1.5620P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0913
_reflns_number_gt                4566
_reflns_number_total             4975
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0608965si20061208_094236.cif
_cod_data_source_block           complex3
_cod_original_cell_volume        2544.0(9)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4504181
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Cu1 Cu 0.60046(4) 0.848411(10) 0.178273(11) 0.02162(9) Uani 1 1 d .
O1 O 0.4924(2) 0.92144(6) 0.22621(7) 0.0256(3) Uani 1 1 d .
O2 O 0.8343(3) 0.89929(7) 0.27369(7) 0.0366(4) Uani 1 1 d .
O3 O 0.7097(2) 0.77764(6) 0.12852(6) 0.0258(3) Uani 1 1 d .
O4 O 0.4033(3) 0.80988(8) 0.06790(9) 0.0424(4) Uani 1 1 d .
C1 C 0.6596(4) 0.93251(9) 0.26814(10) 0.0263(4) Uani 1 1 d .
C2 C 0.6389(4) 0.98821(10) 0.31210(10) 0.0311(5) Uani 1 1 d .
C3 C 0.8273(5) 1.00688(13) 0.35224(14) 0.0504(7) Uani 1 1 d .
H3A H 0.9680 0.9843 0.3518 0.060 Uiso 1 1 calc R
C4 C 0.8113(6) 1.05794(16) 0.39271(18) 0.0739(10) Uani 1 1 d .
H4A H 0.9416 1.0705 0.4200 0.089 Uiso 1 1 calc R
C5 C 0.6100(7) 1.09076(15) 0.39406(17) 0.0728(10) Uani 1 1 d .
H5A H 0.6001 1.1258 0.4225 0.087 Uiso 1 1 calc R
C6 C 0.4232(6) 1.07313(14) 0.35447(15) 0.0605(8) Uani 1 1 d .
H6A H 0.2834 1.0961 0.3551 0.073 Uiso 1 1 calc R
C7 C 0.4372(5) 1.02172(12) 0.31338(12) 0.0430(6) Uani 1 1 d .
H7A H 0.3066 1.0096 0.2859 0.052 Uiso 1 1 calc R
C11 C 0.5752(3) 0.77628(9) 0.07663(10) 0.0268(4) Uani 1 1 d .
C12 C 0.6396(4) 0.73159(9) 0.02459(10) 0.0269(4) Uani 1 1 d .
C13 C 0.4866(4) 0.72091(12) -0.02881(11) 0.0404(5) Uani 1 1 d .
H13A H 0.3421 0.7419 -0.0323 0.048 Uiso 1 1 calc R
C14 C 0.5434(5) 0.67985(14) -0.07704(13) 0.0529(7) Uani 1 1 d .
H14A H 0.4371 0.6720 -0.1132 0.063 Uiso 1 1 calc R
C15 C 0.7549(6) 0.65029(12) -0.07254(12) 0.0488(7) Uani 1 1 d .
H15A H 0.7941 0.6222 -0.1058 0.059 Uiso 1 1 calc R
C16 C 0.9088(5) 0.66127(11) -0.02027(12) 0.0394(5) Uani 1 1 d .
H16A H 1.0547 0.6411 -0.0176 0.047 Uiso 1 1 calc R
C17 C 0.8512(4) 0.70179(10) 0.02861(10) 0.0309(5) Uani 1 1 d .
H17A H 0.9574 0.7091 0.0650 0.037 Uiso 1 1 calc R
C21 C 0.4784(4) 0.72756(10) 0.23765(10) 0.0298(4) Uani 1 1 d .
H21A H 0.6144 0.7132 0.2198 0.036 Uiso 1 1 calc R
C22 C 0.3512(4) 0.68502(10) 0.26972(11) 0.0303(5) Uani 1 1 d .
H22A H 0.4003 0.6423 0.2740 0.036 Uiso 1 1 calc R
C23 C 0.1498(3) 0.70438(9) 0.29603(9) 0.0253(4) Uani 1 1 d .
C24 C 0.0902(3) 0.76785(9) 0.28858(10) 0.0259(4) Uani 1 1 d .
H24A H -0.0450 0.7834 0.3060 0.031 Uiso 1 1 calc R
C25 C 0.2267(3) 0.80802(9) 0.25606(10) 0.0252(4) Uani 1 1 d .
H25A H 0.1828 0.8511 0.2516 0.030 Uiso 1 1 calc R
C26 C 0.0028(4) 0.65972(9) 0.32915(10) 0.0265(4) Uani 1 1 d .
C27 C -0.1201(4) 0.67850(10) 0.38095(11) 0.0321(5) Uani 1 1 d .
H27A H -0.1068 0.7204 0.3973 0.039 Uiso 1 1 calc R
C28 C -0.2620(4) 0.63514(11) 0.40821(11) 0.0357(5) Uani 1 1 d .
H28A H -0.3445 0.6487 0.4436 0.043 Uiso 1 1 calc R
C29 C -0.1702(4) 0.55829(10) 0.33915(11) 0.0363(5) Uani 1 1 d .
H29A H -0.1862 0.5160 0.3242 0.044 Uiso 1 1 calc R
C30 C -0.0228(4) 0.59766(10) 0.30842(11) 0.0330(5) Uani 1 1 d .
H30A H 0.0593 0.5824 0.2737 0.040 Uiso 1 1 calc R
C32 C 1.0565(3) 0.92499(9) 0.04803(9) 0.0240(4) Uani 1 1 d .
H32A H 1.1951 0.9113 0.0311 0.029 Uiso 1 1 calc R
C33 C 0.9523(3) 0.98068(9) 0.02550(9) 0.0207(4) Uani 1 1 d .
C34 C 0.7526(3) 0.99839(9) 0.05375(9) 0.0241(4) Uani 1 1 d .
H34A H 0.6760 1.0365 0.0408 0.029 Uiso 1 1 calc R
C35 C 0.6664(3) 0.96081(9) 0.10039(9) 0.0248(4) Uani 1 1 d .
H35A H 0.5305 0.9741 0.1191 0.030 Uiso 1 1 calc R
C31 C 0.9601(3) 0.88963(9) 0.09470(9) 0.0249(4) Uani 1 1 d .
H31A H 1.0347 0.8517 0.1092 0.030 Uiso 1 1 calc R
N3 N 0.7647(3) 0.90643(7) 0.12071(8) 0.0224(3) Uani 1 1 d .
N1 N 0.4200(3) 0.78876(7) 0.23027(8) 0.0236(3) Uani 1 1 d .
N2 N -0.2907(3) 0.57584(9) 0.38822(9) 0.0349(4) Uani 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'
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_3
_geom_angle_publ_flag
O3 Cu1 O1 178.25(5) . yes
O3 Cu1 N3 88.11(6) . yes
O1 Cu1 N3 90.23(6) . yes
O3 Cu1 N1 90.31(6) . yes
O1 Cu1 N1 91.31(6) . yes
N3 Cu1 N1 175.79(7) . yes
O3 Cu1 O2 123.73(6) . yes
O1 Cu1 O2 56.70(5) . yes
N3 Cu1 O2 87.10(6) . yes
N1 Cu1 O2 97.02(6) . yes
O3 Cu1 O4 55.83(5) . yes
O1 Cu1 O4 123.38(6) . yes
N3 Cu1 O4 82.56(6) . yes
N1 Cu1 O4 93.32(6) . yes
O2 Cu1 O4 169.66(5) . yes
C1 O1 Cu1 103.25(12) . ?
C1 O2 Cu1 77.26(12) . ?
C11 O3 Cu1 104.81(12) . ?
C11 O4 Cu1 75.64(13) . ?
O2 C1 O1 122.74(19) . ?
O2 C1 C2 119.6(2) . ?
O1 C1 C2 117.63(18) . ?
C7 C2 C3 118.9(2) . ?
C7 C2 C1 121.7(2) . ?
C3 C2 C1 119.4(2) . ?
C4 C3 C2 120.2(3) . ?
C4 C3 H3A 119.9 . ?
C2 C3 H3A 119.9 . ?
C5 C4 C3 120.7(3) . ?
C5 C4 H4A 119.7 . ?
C3 C4 H4A 119.7 . ?
C6 C5 C4 119.8(3) . ?
C6 C5 H5A 120.1 . ?
C4 C5 H5A 120.1 . ?
C5 C6 C7 120.1(3) . ?
C5 C6 H6A 120.0 . ?
C7 C6 H6A 120.0 . ?
C2 C7 C6 120.4(3) . ?
C2 C7 H7A 119.8 . ?
C6 C7 H7A 119.8 . ?
O4 C11 O3 123.36(19) . ?
O4 C11 C12 120.2(2) . ?
O3 C11 C12 116.38(17) . ?
C17 C12 C13 119.5(2) . ?
C17 C12 C11 120.97(19) . ?
C13 C12 C11 119.6(2) . ?
C14 C13 C12 120.2(2) . ?
C14 C13 H13A 119.9 . ?
C12 C13 H13A 119.9 . ?
C15 C14 C13 119.9(2) . ?
C15 C14 H14A 120.1 . ?
C13 C14 H14A 120.1 . ?
C16 C15 C14 120.3(2) . ?
C16 C15 H15A 119.8 . ?
C14 C15 H15A 119.8 . ?
C15 C16 C17 120.0(2) . ?
C15 C16 H16A 120.0 . ?
C17 C16 H16A 120.0 . ?
C12 C17 C16 120.2(2) . ?
C12 C17 H17A 119.9 . ?
C16 C17 H17A 119.9 . ?
N1 C21 C22 123.09(19) . ?
N1 C21 H21A 118.5 . ?
C22 C21 H21A 118.5 . ?
C21 C22 C23 119.98(19) . ?
C21 C22 H22A 120.0 . ?
C23 C22 H22A 120.0 . ?
C22 C23 C24 116.84(18) . ?
C22 C23 C26 121.91(18) . ?
C24 C23 C26 121.24(18) . ?
C25 C24 C23 120.07(18) . ?
C25 C24 H24A 120.0 . ?
C23 C24 H24A 120.0 . ?
N1 C25 C24 122.69(18) . ?
N1 C25 H25A 118.7 . ?
C24 C25 H25A 118.7 . ?
C30 C26 C27 117.32(19) . ?
C30 C26 C23 121.00(19) . ?
C27 C26 C23 121.66(19) . ?
C28 C27 C26 118.9(2) . ?
C28 C27 H27A 120.5 . ?
C26 C27 H27A 120.5 . ?
N2 C28 C27 124.4(2) . ?
N2 C28 H28A 117.8 . ?
C27 C28 H28A 117.8 . ?
N2 C29 C30 124.3(2) . ?
N2 C29 H29A 117.8 . ?
C30 C29 H29A 117.8 . ?
C29 C30 C26 119.0(2) . ?
C29 C30 H30A 120.5 . ?
C26 C30 H30A 120.5 . ?
C31 C32 C33 120.34(17) . ?
C31 C32 H32A 119.8 . ?
C33 C32 H32A 119.8 . ?
C32 C33 C34 116.46(17) . ?
C32 C33 C33 122.0(2) 3_775 ?
C34 C33 C33 121.5(2) 3_775 ?
C35 C34 C33 120.04(17) . ?
C35 C34 H34A 120.0 . ?
C33 C34 H34A 120.0 . ?
N3 C35 C34 123.15(17) . ?
N3 C35 H35A 118.4 . ?
C34 C35 H35A 118.4 . ?
N3 C31 C32 122.77(18) . ?
N3 C31 H31A 118.6 . ?
C32 C31 H31A 118.6 . ?
C35 N3 C31 117.22(16) . ?
C35 N3 Cu1 120.04(13) . ?
C31 N3 Cu1 122.25(13) . ?
C21 N1 C25 117.33(17) . ?
C21 N1 Cu1 121.85(13) . ?
C25 N1 Cu1 120.71(13) . ?
C28 N2 C29 116.09(19) . ?
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 O3 1.9508(13) . yes
Cu1 O1 1.9652(13) . yes
Cu1 N3 2.0032(16) . yes
Cu1 N1 2.0069(16) . yes
Cu1 O2 2.5502(17) . yes
Cu1 O4 2.6074(18) . yes
O1 C1 1.276(3) . ?
O2 C1 1.236(3) . ?
O3 C11 1.280(3) . ?
O4 C11 1.232(3) . ?
C1 C2 1.499(3) . ?
C2 C7 1.375(3) . ?
C2 C3 1.383(4) . ?
C3 C4 1.374(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.366(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.364(5) . ?
C5 H5A 0.9500 . ?
C6 C7 1.386(4) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C11 C12 1.501(3) . ?
C12 C17 1.383(3) . ?
C12 C13 1.385(3) . ?
C13 C14 1.382(4) . ?
C13 H13A 0.9500 . ?
C14 C15 1.379(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.371(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.386(3) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
C21 N1 1.345(3) . ?
C21 C22 1.369(3) . ?
C21 H21A 0.9500 . ?
C22 C23 1.393(3) . ?
C22 H22A 0.9500 . ?
C23 C24 1.393(3) . ?
C23 C26 1.478(3) . ?
C24 C25 1.375(3) . ?
C24 H24A 0.9500 . ?
C25 N1 1.346(2) . ?
C25 H25A 0.9500 . ?
C26 C30 1.386(3) . ?
C26 C27 1.391(3) . ?
C27 C28 1.384(3) . ?
C27 H27A 0.9500 . ?
C28 N2 1.328(3) . ?
C28 H28A 0.9500 . ?
C29 N2 1.330(3) . ?
C29 C30 1.385(3) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C32 C31 1.375(3) . ?
C32 C33 1.390(3) . ?
C32 H32A 0.9500 . ?
C33 C34 1.393(3) . ?
C33 C33 1.476(4) 3_775 ?
C34 C35 1.374(3) . ?
C34 H34A 0.9500 . ?
C35 N3 1.339(2) . ?
C35 H35A 0.9500 . ?
C31 N3 1.344(2) . ?
C31 H31A 0.9500 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139145455
