#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:12:27 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179831 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/27/7012780.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_7012780
loop_
_publ_author_name
'Yoo, Sang-Kun'
'Ryu, Ji Young'
'Lee, Jun Yong'
'Kim, Cheal'
'Kim, Sung-Jin'
'Kim, Youngmee'
_publ_section_title
;
 Synthesis, structure and heterogeneous catalytic activity of a
 coordination polymer containing tetranuclear Cu(ii)-btp units
 connected by nitrates
;
_journal_issue                   8
_journal_name_full               'Dalton Transactions'
_journal_page_first              1454
_journal_paper_doi               10.1039/b301082a
_journal_year                    2003
_chemical_formula_sum            'C22 H24 Cu N14 O6'
_chemical_formula_weight         644.09
_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                93.40(2)
_cell_angle_beta                 102.42(3)
_cell_angle_gamma                97.11(2)
_cell_formula_units_Z            1
_cell_length_a                   6.867(3)
_cell_length_b                   9.304(2)
_cell_length_c                   10.935(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.71
_cell_measurement_theta_min      11.11
_cell_volume                     674.4(4)
_computing_cell_refinement       'CAD-4-PC Software (Enraf-Nonius, 1992)'
_computing_data_collection       'CAD-4-PC Software (Enraf-Nonius, 1992)'
_computing_data_reduction        'XCAD-4 (Harms, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 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      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4 Mach-3 diffractometer'
_diffrn_measurement_method       2θ-ω
_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  0.0152
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2882
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.878
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       needle
_exptl_crystal_F_000             331
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         2647
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0584P)²+0.2530P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1091
_reflns_number_gt                2216
_reflns_number_total             2647
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b301082a.txt
_cod_data_source_block           Cu(OAc)2(btp)2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0584P)^2^+0.2530P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0584P)^2^+0.2530P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        674.3(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7012780
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
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.5000 1.0000 0.5000 0.02869(17) Uani 1 d S . .
O1 O 0.5137(3) 1.0134(2) 0.67976(17) 0.0356(4) Uani 1 d . . .
O2 O 0.8065(3) 0.9434(3) 0.6809(2) 0.0515(6) Uani 1 d . . .
C1 C 0.6845(5) 0.9846(3) 0.7373(3) 0.0376(7) Uani 1 d . . .
C2 C 0.7283(6) 1.0058(5) 0.8782(3) 0.0603(10) Uani 1 d . . .
H2A H 0.8448 0.9615 0.9127 0.090 Uiso 1 calc R . .
H2B H 0.6148 0.9614 0.9073 0.090 Uiso 1 calc R . .
H2C H 0.7534 1.1079 0.9047 0.090 Uiso 1 calc R . .
N1 N 0.3855(3) 0.7913(2) 0.4850(2) 0.0315(5) Uani 1 d . . .
C3 C 0.3407(4) 0.6906(3) 0.3840(3) 0.0344(6) Uani 1 d . . .
H3 H 0.3522 0.7137 0.3041 0.041 Uiso 1 calc R . .
N2 N 0.2807(4) 0.5599(3) 0.4082(2) 0.0352(5) Uani 1 d . . .
N3 N 0.2850(3) 0.5767(2) 0.53333(19) 0.0292(5) Uani 1 d . . .
C4 C 0.3471(4) 0.7148(3) 0.5774(2) 0.0315(6) Uani 1 d . . .
H4 H 0.3613 0.7518 0.6602 0.038 Uiso 1 calc R . .
C5 C 0.2329(4) 0.4591(3) 0.6020(2) 0.0300(5) Uani 1 d . . .
C6 C 0.1705(4) 0.3211(3) 0.5443(3) 0.0343(6) Uani 1 d . . .
H6 H 0.1566 0.3005 0.4584 0.041 Uiso 1 calc R . .
C7 C 0.1296(5) 0.2148(3) 0.6214(3) 0.0411(7) Uani 1 d . . .
H7 H 0.0876 0.1191 0.5873 0.049 Uiso 1 calc R . .
C8 C 0.1502(5) 0.2483(3) 0.7469(3) 0.0398(7) Uani 1 d . . .
H8 H 0.1242 0.1773 0.7999 0.048 Uiso 1 calc R . .
C9 C 0.2116(4) 0.3926(3) 0.7921(2) 0.0322(6) Uani 1 d . . .
N4 N 0.2542(3) 0.4973(2) 0.7227(2) 0.0313(5) Uani 1 d . . .
N5 N 0.2340(4) 0.4382(3) 0.9205(2) 0.0363(5) Uani 1 d . . .
N6 N 0.2233(5) 0.3413(3) 1.0078(3) 0.0512(7) Uani 1 d . . .
C10 C 0.2474(6) 0.4276(4) 1.1098(3) 0.0556(9) Uani 1 d . . .
H10 H 0.2500 0.3921 1.1877 0.067 Uiso 1 calc R . .
N7 N 0.2685(5) 0.5709(3) 1.0959(2) 0.0546(7) Uani 1 d . . .
C11 C 0.2601(5) 0.5735(4) 0.9752(3) 0.0439(7) Uani 1 d . . .
H11 H 0.2707 0.6574 0.9336 0.053 Uiso 1 calc R . .
O3 O 0.8073(6) 1.1234(4) 1.2000(3) 0.0674(8) Uani 1 d . . .
H31 H 0.770(14) 1.065(10) 1.237(8) 0.20(4) Uiso 1 d . . .
H32 H 0.942(10) 1.126(6) 1.235(5) 0.11(2) Uiso 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'
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'
H H 0.0000 0.0000 '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
O1 Cu1 O1 180.0 2_676 . ?
O1 Cu1 N1 89.40(9) 2_676 . ?
O1 Cu1 N1 90.60(9) . . ?
O1 Cu1 N1 90.60(9) 2_676 2_676 ?
O1 Cu1 N1 89.40(9) . 2_676 ?
N1 Cu1 N1 180.0 . 2_676 ?
C1 O1 Cu1 109.27(18) . . ?
O2 C1 O1 122.0(3) . . ?
O2 C1 C2 122.0(3) . . ?
O1 C1 C2 116.0(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 N1 C3 103.2(2) . . ?
C4 N1 Cu1 126.44(18) . . ?
C3 N1 Cu1 130.20(19) . . ?
N2 C3 N1 114.6(2) . . ?
N2 C3 H3 122.7 . . ?
N1 C3 H3 122.7 . . ?
C3 N2 N3 102.7(2) . . ?
C4 N3 N2 110.2(2) . . ?
C4 N3 C5 127.2(2) . . ?
N2 N3 C5 122.6(2) . . ?
N1 C4 N3 109.3(2) . . ?
N1 C4 H4 125.3 . . ?
N3 C4 H4 125.3 . . ?
N4 C5 C6 125.6(3) . . ?
N4 C5 N3 113.1(2) . . ?
C6 C5 N3 121.2(2) . . ?
C5 C6 C7 116.0(3) . . ?
C5 C6 H6 122.0 . . ?
C7 C6 H6 122.0 . . ?
C8 C7 C6 120.7(3) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C9 117.1(3) . . ?
C7 C8 H8 121.4 . . ?
C9 C8 H8 121.4 . . ?
N4 C9 C8 124.4(3) . . ?
N4 C9 N5 114.4(2) . . ?
C8 C9 N5 121.2(2) . . ?
C9 N4 C5 116.2(2) . . ?
C11 N5 N6 109.7(3) . . ?
C11 N5 C9 128.5(2) . . ?
N6 N5 C9 121.7(2) . . ?
C10 N6 N5 101.5(3) . . ?
N6 C10 N7 116.2(3) . . ?
N6 C10 H10 121.9 . . ?
N7 C10 H10 121.9 . . ?
C11 N7 C10 102.3(3) . . ?
N7 C11 N5 110.2(3) . . ?
N7 C11 H11 124.9 . . ?
N5 C11 H11 124.9 . . ?
H31 O3 H32 97(7) . . ?
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 O1 1.9433(19) 2_676 ?
Cu1 O1 1.9433(19) . ?
Cu1 N1 1.986(2) . ?
Cu1 N1 1.986(2) 2_676 ?
O1 C1 1.274(4) . ?
O2 C1 1.226(4) . ?
C1 C2 1.501(4) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
N1 C4 1.324(3) . ?
N1 C3 1.360(3) . ?
C3 N2 1.296(4) . ?
C3 H3 0.9300 . ?
N2 N3 1.361(3) . ?
N3 C4 1.329(3) . ?
N3 C5 1.416(3) . ?
C4 H4 0.9300 . ?
C5 N4 1.318(3) . ?
C5 C6 1.372(4) . ?
C6 C7 1.378(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.362(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.384(4) . ?
C8 H8 0.9300 . ?
C9 N4 1.313(4) . ?
C9 N5 1.412(3) . ?
N5 C11 1.335(4) . ?
N5 N6 1.359(3) . ?
N6 C10 1.303(4) . ?
C10 N7 1.344(5) . ?
C10 H10 0.9300 . ?
N7 C11 1.311(4) . ?
C11 H11 0.9300 . ?
O3 H31 0.75(9) . ?
O3 H32 0.92(6) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Cu1 O1 C1 33(100) 2_676 . . . ?
N1 Cu1 O1 C1 90.54(18) . . . . ?
N1 Cu1 O1 C1 -89.46(18) 2_676 . . . ?
Cu1 O1 C1 O2 -5.6(3) . . . . ?
Cu1 O1 C1 C2 173.6(2) . . . . ?
O1 Cu1 N1 C4 180.0(2) 2_676 . . . ?
O1 Cu1 N1 C4 0.0(2) . . . . ?
N1 Cu1 N1 C4 66(100) 2_676 . . . ?
O1 Cu1 N1 C3 5.0(2) 2_676 . . . ?
O1 Cu1 N1 C3 -175.0(2) . . . . ?
N1 Cu1 N1 C3 -109(100) 2_676 . . . ?
C4 N1 C3 N2 -0.7(3) . . . . ?
Cu1 N1 C3 N2 175.2(2) . . . . ?
N1 C3 N2 N3 0.6(3) . . . . ?
C3 N2 N3 C4 -0.2(3) . . . . ?
C3 N2 N3 C5 -179.0(2) . . . . ?
C3 N1 C4 N3 0.5(3) . . . . ?
Cu1 N1 C4 N3 -175.58(17) . . . . ?
N2 N3 C4 N1 -0.2(3) . . . . ?
C5 N3 C4 N1 178.5(2) . . . . ?
C4 N3 C5 N4 -1.0(4) . . . . ?
N2 N3 C5 N4 177.6(2) . . . . ?
C4 N3 C5 C6 179.9(3) . . . . ?
N2 N3 C5 C6 -1.5(4) . . . . ?
N4 C5 C6 C7 -0.8(4) . . . . ?
N3 C5 C6 C7 178.1(2) . . . . ?
C5 C6 C7 C8 0.4(4) . . . . ?
C6 C7 C8 C9 0.6(5) . . . . ?
C7 C8 C9 N4 -1.3(5) . . . . ?
C7 C8 C9 N5 179.0(3) . . . . ?
C8 C9 N4 C5 1.0(4) . . . . ?
N5 C9 N4 C5 -179.3(2) . . . . ?
C6 C5 N4 C9 0.1(4) . . . . ?
N3 C5 N4 C9 -178.9(2) . . . . ?
N4 C9 N5 C11 11.9(4) . . . . ?
C8 C9 N5 C11 -168.3(3) . . . . ?
N4 C9 N5 N6 -170.7(3) . . . . ?
C8 C9 N5 N6 9.0(4) . . . . ?
C11 N5 N6 C10 -1.0(4) . . . . ?
C9 N5 N6 C10 -178.8(3) . . . . ?
N5 N6 C10 N7 1.3(4) . . . . ?
N6 C10 N7 C11 -1.1(4) . . . . ?
C10 N7 C11 N5 0.4(4) . . . . ?
N6 N5 C11 N7 0.4(4) . . . . ?
C9 N5 C11 N7 178.0(3) . . . . ?
