#------------------------------------------------------------------------------
#$Date: 2025-08-21 02:27:06 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301840 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/01/4340178.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_4340178
loop_
_publ_author_name
'Kato, Merii'
'Tanase, Tomoaki'
'Mikuriya, Masahiro'
_publ_section_title
;
 Dinuclear copper(II) complexes with {Cu2(mu-hydroxo)bis(mu-carboxylato)}+
 cores and their reactions with sugar phosphate esters: A substrate
 binding model of fructose-1,6-bisphosphatase.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2925
_journal_page_last               2941
_journal_paper_doi               10.1021/ic051942d
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C36 H48 Cu2 N10 O22 P2 '
_chemical_formula_sum            'C36 H48 Cu2 N10 O22 P2'
_chemical_formula_weight         1161.87
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                106.94(2)
_cell_angle_beta                 100.49(1)
_cell_angle_gamma                89.71(2)
_cell_formula_units_Z            1
_cell_length_a                   9.849(2)
_cell_length_b                   14.252(3)
_cell_length_c                   8.944(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    155.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.8
_cell_volume                     1179.4(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_molecular_graphics    ORTEP-II
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.9995
_diffrn_measured_fraction_theta_max 0.9995
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4399
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_standards_decay_%        0.59
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.063
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.280
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.30
_refine_ls_extinction_coef       0.004(1)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.445
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     326
_refine_ls_number_reflns         3691
_refine_ls_R_factor_gt           0.0239
_refine_ls_shift/su_max          0.0017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.03000(Max(Fo²,0) + 2Fc²)/3)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0654
_reflns_number_gt                3691
_reflns_number_total             4135
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic051942dsi20060202_013414.cif
_cod_data_source_block           '[Cu2(BNPP)2(tetmen)2(NO3)2]_compound_15'
_cod_original_cell_volume        1179.3(4)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C36 H48 Cu2 N10 O22 P2 '
_cod_database_code               4340178
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_calc_flag
Cu(1) Cu -1.70929(2) -0.41029(2) 0.09288(3) 0.01463(7) Uani 1.00 d
P(1) P -1.62902(5) -0.63743(4) -0.09561(6) 0.0149(1) Uani 1.00 d
O(1) O -1.6349(1) -0.54066(10) 0.0221(2) 0.0190(4) Uani 1.00 d
O(2) O -1.4951(1) -0.67096(9) -0.1383(2) 0.0175(3) Uani 1.00 d
O(3) O -1.7019(1) -0.71983(10) -0.0393(2) 0.0191(4) Uani 1.00 d
O(4) O -1.7409(1) -0.63816(10) -0.2507(2) 0.0184(3) Uani 1.00 d
O(5) O -1.7448(1) -0.3992(1) -0.1282(2) 0.0213(4) Uani 1.00 d
O(6) O -1.9262(1) -0.4861(1) -0.1312(2) 0.0226(4) Uani 1.00 d
O(7) O -1.9009(2) -0.4480(1) -0.3428(2) 0.0299(4) Uani 1.00 d
O(8) O -1.3183(2) -0.9466(1) 0.3592(2) 0.0491(6) Uani 1.00 d
O(9) O -1.5003(2) -1.0424(1) 0.2829(3) 0.0772(8) Uani 1.00 d
O(10) O -1.9928(2) -1.0260(1) -0.7677(2) 0.0447(5) Uani 1.00 d
O(11) O -2.0916(2) -0.9178(1) -0.8700(2) 0.0461(5) Uani 1.00 d
N(1) N -1.6972(2) -0.4257(1) 0.3149(2) 0.0186(4) Uani 1.00 d
N(2) N -1.8077(2) -0.2821(1) 0.1721(2) 0.0188(4) Uani 1.00 d
N(3) N -1.8605(2) -0.4459(1) -0.2038(2) 0.0185(4) Uani 1.00 d
N(4) N -1.4370(2) -0.9682(1) 0.2878(3) 0.0391(6) Uani 1.00 d
N(5) N -2.0101(2) -0.9407(1) -0.7681(2) 0.0297(5) Uani 1.00 d
C(1) C -1.9602(2) -0.2920(2) 0.1140(3) 0.0251(6) Uani 1.00 d
C(2) C -1.7522(2) -0.1994(2) 0.1282(3) 0.0277(6) Uani 1.00 d
C(3) C -1.7777(2) -0.2599(2) 0.3480(3) 0.0258(6) Uani 1.00 d
C(4) C -1.7919(2) -0.3535(2) 0.3911(2) 0.0246(6) Uani 1.00 d
C(5) C -1.7423(2) -0.5253(2) 0.3144(3) 0.0244(6) Uani 1.00 d
C(6) C -1.5542(2) -0.4035(2) 0.4064(2) 0.0257(6) Uani 1.00 d
C(7) C -1.6324(2) -0.7781(1) 0.0448(2) 0.0184(5) Uani 1.00 d
C(8) C -1.5010(2) -0.7528(1) 0.1358(2) 0.0210(5) Uani 1.00 d
C(9) C -1.4371(2) -0.8157(2) 0.2145(2) 0.0242(5) Uani 1.00 d
C(10) C -1.5072(2) -0.9019(2) 0.2039(3) 0.0275(6) Uani 1.00 d
C(11) C -1.6391(2) -0.9271(2) 0.1155(3) 0.0327(6) Uani 1.00 d
C(12) C -1.7022(2) -0.8645(2) 0.0352(3) 0.0264(6) Uani 1.00 d
C(13) C -1.7946(2) -0.7165(1) -0.3810(2) 0.0172(5) Uani 1.00 d
C(14) C -1.8911(2) -0.6920(1) -0.4960(2) 0.0183(5) Uani 1.00 d
C(15) C -1.9599(2) -0.7657(2) -0.6251(2) 0.0216(5) Uani 1.00 d
C(16) C -1.9302(2) -0.8623(2) -0.6358(2) 0.0224(5) Uani 1.00 d
C(17) C -1.8306(2) -0.8867(2) -0.5261(3) 0.0274(6) Uani 1.00 d
C(18) C -1.7602(2) -0.8131(2) -0.3977(3) 0.0251(6) Uani 1.00 d
H(1) H -1.4579 -0.6982 0.1398 0.0187 Uiso 1.00 calc
H(2) H -1.3468 -0.7996 0.2804 0.0299 Uiso 1.00 calc
H(3) H -1.6807 -0.9822 0.1126 0.0433 Uiso 1.00 calc
H(4) H -1.7884 -0.8803 -0.0247 0.0300 Uiso 1.00 calc
H(5) H -1.6944 -0.8313 -0.3294 0.0328 Uiso 1.00 calc
H(6) H -1.8144 -0.9501 -0.5361 0.0333 Uiso 1.00 calc
H(7) H -2.0197 -0.7536 -0.6996 0.0221 Uiso 1.00 calc
H(8) H -1.9103 -0.6283 -0.4839 0.0174 Uiso 1.00 calc
H(9) H -1.7723 -0.3401 0.5056 0.0255 Uiso 1.00 calc
H(10) H -1.8835 -0.3795 0.3526 0.0270 Uiso 1.00 calc
H(11) H -1.6824 -0.2320 0.3853 0.0254 Uiso 1.00 calc
H(12) H -1.8360 -0.2150 0.3898 0.0298 Uiso 1.00 calc
H(13) H -1.6547 -0.1906 0.1604 0.0303 Uiso 1.00 calc
H(14) H -1.7775 -0.2116 0.0125 0.0300 Uiso 1.00 calc
H(15) H -1.7470 -0.5254 0.4229 0.0241 Uiso 1.00 calc
H(16) H -1.8292 -0.5443 0.2461 0.0257 Uiso 1.00 calc
H(17) H -1.9994 -0.3474 0.1387 0.0254 Uiso 1.00 calc
H(18) H -2.0008 -0.2319 0.1633 0.0341 Uiso 1.00 calc
H(19) H -1.7920 -0.1392 0.1825 0.0295 Uiso 1.00 calc
H(20) H -1.5500 -0.4077 0.5133 0.0318 Uiso 1.00 calc
H(21) H -1.4948 -0.4523 0.3521 0.0229 Uiso 1.00 calc
H(22) H -1.5227 -0.3370 0.4179 0.0271 Uiso 1.00 calc
H(23) H -1.9782 -0.2979 0.0031 0.0221 Uiso 1.00 calc
H(24) H -1.6743 -0.5718 0.2784 0.0260 Uiso 1.00 calc
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
P P 0.102 0.094
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Cu Cu 0.320 1.265
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
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
O(1) Cu(1) O(2) 94.39(5) . 2_245 yes
O(1) Cu(1) O(5) 91.65(6) . . yes
O(1) Cu(1) N(1) 89.72(6) . . yes
O(1) Cu(1) N(2) 172.99(6) . . yes
O(2) Cu(1) O(5) 89.05(5) 2_245 . yes
O(2) Cu(1) N(1) 97.43(6) 2_245 . yes
O(2) Cu(1) N(2) 92.22(6) 2_245 . yes
O(5) Cu(1) N(1) 173.26(6) . . yes
O(5) Cu(1) N(2) 90.83(6) . . yes
N(1) Cu(1) N(2) 87.08(7) . . yes
O(1) P(1) O(2) 119.72(8) . . yes
O(1) P(1) O(3) 108.28(8) . . yes
O(1) P(1) O(4) 106.19(7) . . yes
O(2) P(1) O(3) 109.85(7) . . yes
O(2) P(1) O(4) 111.13(8) . . yes
O(3) P(1) O(4) 99.77(7) . . yes
Cu(1) O(1) P(1) 152.93(9) . . yes
Cu(1) O(2) P(1) 131.16(8) 2_245 . yes
P(1) O(3) C(7) 124.9(1) . . yes
P(1) O(4) C(13) 129.0(1) . . yes
Cu(1) O(5) N(3) 108.7(1) . . yes
Cu(1) N(1) C(4) 105.1(1) . . yes
Cu(1) N(1) C(5) 113.9(1) . . yes
Cu(1) N(1) C(6) 110.6(1) . . yes
C(4) N(1) C(5) 108.7(2) . . yes
C(4) N(1) C(6) 110.4(2) . . yes
C(5) N(1) C(6) 108.1(2) . . yes
Cu(1) N(2) C(1) 113.5(1) . . yes
Cu(1) N(2) C(2) 112.5(1) . . yes
Cu(1) N(2) C(3) 104.1(1) . . yes
C(1) N(2) C(2) 108.1(2) . . yes
C(1) N(2) C(3) 109.5(2) . . yes
C(2) N(2) C(3) 109.1(2) . . yes
O(5) N(3) O(6) 118.0(2) . . yes
O(5) N(3) O(7) 118.8(2) . . yes
O(6) N(3) O(7) 123.2(2) . . yes
O(8) N(4) O(9) 123.1(2) . . yes
O(8) N(4) C(10) 118.8(2) . . yes
O(9) N(4) C(10) 118.2(2) . . yes
O(10) N(5) O(11) 123.5(2) . . yes
O(10) N(5) C(16) 117.9(2) . . yes
O(11) N(5) C(16) 118.7(2) . . yes
N(2) C(3) C(4) 109.2(2) . . yes
N(1) C(4) C(3) 109.3(2) . . yes
O(3) C(7) C(8) 122.8(2) . . yes
O(3) C(7) C(12) 116.1(2) . . yes
C(8) C(7) C(12) 121.0(2) . . yes
C(7) C(8) C(9) 119.5(2) . . yes
C(8) C(9) C(10) 119.1(2) . . yes
N(4) C(10) C(9) 118.2(2) . . yes
N(4) C(10) C(11) 119.9(2) . . yes
C(9) C(10) C(11) 121.8(2) . . yes
C(10) C(11) C(12) 118.9(2) . . yes
C(7) C(12) C(11) 119.6(2) . . yes
O(4) C(13) C(14) 114.6(2) . . yes
O(4) C(13) C(18) 124.2(2) . . yes
C(14) C(13) C(18) 121.3(2) . . yes
C(13) C(14) C(15) 119.5(2) . . yes
C(14) C(15) C(16) 118.6(2) . . yes
N(5) C(16) C(15) 118.4(2) . . yes
N(5) C(16) C(17) 119.5(2) . . yes
C(15) C(16) C(17) 122.1(2) . . yes
C(16) C(17) C(18) 119.4(2) . . yes
C(13) C(18) C(17) 118.9(2) . . yes
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
Cu(1) O(1) 1.965(1) . yes
Cu(1) O(2) 2.239(1) 2_245 yes
Cu(1) O(5) 1.997(1) . yes
Cu(1) N(1) 2.043(2) . yes
Cu(1) N(2) 2.063(2) . yes
P(1) O(1) 1.480(1) . yes
P(1) O(2) 1.478(1) . yes
P(1) O(3) 1.622(1) . yes
P(1) O(4) 1.604(1) . yes
O(3) C(7) 1.377(2) . yes
O(4) C(13) 1.382(2) . yes
O(5) N(3) 1.290(2) . yes
O(6) N(3) 1.242(2) . yes
O(7) N(3) 1.225(2) . yes
O(8) N(4) 1.219(3) . yes
O(9) N(4) 1.215(3) . yes
O(10) N(5) 1.227(2) . yes
O(11) N(5) 1.219(2) . yes
N(1) C(4) 1.485(3) . yes
N(1) C(5) 1.488(3) . yes
N(1) C(6) 1.479(3) . yes
N(2) C(1) 1.490(3) . yes
N(2) C(2) 1.482(3) . yes
N(2) C(3) 1.485(3) . yes
N(4) C(10) 1.467(3) . yes
N(5) C(16) 1.473(3) . yes
C(3) C(4) 1.507(3) . yes
C(7) C(8) 1.385(3) . yes
C(7) C(12) 1.387(3) . yes
C(8) C(9) 1.376(3) . yes
C(9) C(10) 1.384(3) . yes
C(10) C(11) 1.380(3) . yes
C(11) C(12) 1.379(3) . yes
C(13) C(14) 1.391(3) . yes
C(13) C(18) 1.388(3) . yes
C(14) C(15) 1.383(3) . yes
C(15) C(16) 1.385(3) . yes
C(16) C(17) 1.375(3) . yes
C(17) C(18) 1.383(3) . yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139141868
