#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/18/7031883.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_7031883
loop_
_publ_author_name
'Zhang, Xiao'
'Nishihara, Sadafumi'
'Nakano, Yuki'
'Yoshida, Erina'
'Kato, Chisato'
'Ren, Xiao-Ming'
'Maryunina, Kseniya Yu'
'Inoue, Katsuya'
_publ_section_title
;
 A magnetically isolated cuprate spin-ladder system: synthesis,
 structures, and magnetic properties.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12974
_journal_paper_doi               10.1039/c4dt01746c
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C H18 Cu2 N6 O3, 2(Cl O4)'
_chemical_formula_sum            'C0.25 H4.5 Cl0.5 Cu0.5 N1.5 O2.75'
_chemical_formula_weight         122.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           55
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.277(3)
_cell_length_b                   17.304(6)
_cell_length_c                   4.7930(17)
_cell_measurement_reflns_used    1520
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.19
_cell_measurement_theta_min      2.49
_cell_volume                     769.4(5)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_molecular_graphics
'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material
'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0969
_diffrn_reflns_av_sigmaI/netI    0.0812
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            3566
_diffrn_reflns_theta_full        26.27
_diffrn_reflns_theta_max         26.27
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        0.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.175
_exptl_absorpt_correction_T_max  0.7632
_exptl_absorpt_correction_T_min  0.2790
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.107
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.213
_refine_diff_density_min         -1.045
_refine_diff_density_rms         0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         875
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0617
_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)+(0.0572P)²+8.2000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1509
_refine_ls_wR_factor_ref         0.1539
_reflns_number_gt                783
_reflns_number_total             875
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7031701
_cod_data_source_file            c4dt01746c2.cif
_cod_data_source_block           added_by_encifer
_cod_original_formula_sum        'C0.25 H4.50 Cl0.50 Cu0.50 N1.50 O2.75'
_cod_database_code               7031883
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'-x-1/2, y-1/2, z'
'x-1/2, -y-1/2, 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
Cu1 Cu 0.38255(9) -0.08358(5) 1.0000 0.0120(4) Uani 1 2 d S
Cl1 Cl -0.0823(3) -0.15413(16) 0.5777(5) 0.0174(8) Uani 0.50 1 d P
N1 N 0.5558(7) -0.1540(4) 1.0000 0.0276(19) Uani 1 2 d S
H1 H 0.5316 -0.2001 0.9222 0.041 Uiso 0.50 1 calc PR
H2 H 0.5860 -0.1616 1.1785 0.041 Uiso 0.50 1 calc PR
H3 H 0.6280 -0.1319 0.8992 0.041 Uiso 0.50 1 calc PR
O1 O -0.0670(11) -0.1588(6) 0.875(2) 0.033(2) Uani 0.50 1 d P
O5 O 0.5000 0.0000 0.822(2) 0.011(2) Uani 0.50 2 d SP
N2 N 0.2024(8) -0.0179(5) 1.0000 0.040(2) Uani 1 2 d S
H4 H 0.1285 -0.0449 0.9221 0.059 Uiso 0.50 1 calc PR
H5 H 0.2184 0.0259 0.8993 0.059 Uiso 0.50 1 calc PR
H6 H 0.1792 -0.0050 1.1785 0.059 Uiso 0.50 1 calc PR
C1 C 0.5000 0.0000 0.5000 0.026(3) Uani 1 4 d S
O2 O -0.2217(8) -0.1263(7) 0.5000 0.067(3) Uani 1 2 d S
N3 N 0.2590(9) -0.1764(5) 0.906(2) 0.023(3) Uani 0.50 1 d P
H7 H 0.2424 -0.1776 0.7185 0.035 Uiso 0.50 1 calc PR
H8 H 0.1735 -0.1731 0.9979 0.035 Uiso 1 2 calc SR
H9 H 0.3055 -0.2204 0.9578 0.035 Uiso 0.50 1 calc PR
O3 O 0.0186(10) -0.0991(5) 0.5000 0.058(3) Uani 1 2 d S
O4 O -0.0528(17) -0.2284(5) 0.5000 0.094(4) Uani 1 2 d S
O6 O 0.4244(8) -0.0518(5) 0.5743(15) 0.019(2) Uani 0.50 1 d P
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'
Cl Cl 0.1484 0.1585 '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
O5 Cu1 O5 50.4(5) 5_657 2_655
O5 Cu1 O5 50.4(5) 5_657 .
O5 Cu1 O5 0.0(5) 2_655 .
O5 Cu1 N1 90.14(19) 5_657 .
O5 Cu1 N1 90.14(19) 2_655 .
O5 Cu1 N1 90.14(19) . .
O5 Cu1 N2 92.5(2) 5_657 .
O5 Cu1 N2 92.5(2) 2_655 .
O5 Cu1 N2 92.5(2) . .
N1 Cu1 N2 177.1(3) . .
O5 Cu1 N3 167.6(4) 5_657 .
O5 Cu1 N3 141.8(4) 2_655 .
O5 Cu1 N3 141.8(4) . .
N1 Cu1 N3 88.4(3) . .
N2 Cu1 N3 88.8(3) . .
O5 Cu1 N3 141.8(4) 5_657 6_557
O5 Cu1 N3 167.6(4) 2_655 6_557
O5 Cu1 N3 167.6(4) . 6_557
N1 Cu1 N3 88.4(3) . 6_557
N2 Cu1 N3 88.8(3) . 6_557
N3 Cu1 N3 25.8(6) . 6_557
O5 Cu1 O6 46.5(3) 5_657 6_557
O5 Cu1 O6 97.0(3) 2_655 6_557
O5 Cu1 O6 97.0(3) . 6_557
N1 Cu1 O6 90.6(2) . 6_557
N2 Cu1 O6 90.3(2) . 6_557
N3 Cu1 O6 121.2(4) . 6_557
N3 Cu1 O6 95.3(4) 6_557 6_557
O5 Cu1 O6 97.0(3) 5_657 .
O5 Cu1 O6 46.5(3) 2_655 .
O5 Cu1 O6 46.5(3) . .
N1 Cu1 O6 90.6(2) . .
N2 Cu1 O6 90.3(2) . .
N3 Cu1 O6 95.3(4) . .
N3 Cu1 O6 121.2(4) 6_557 .
O6 Cu1 O6 143.5(4) 6_557 .
O5 Cu1 O6 101.5(3) 5_657 6_556
O5 Cu1 O6 51.1(3) 2_655 6_556
O5 Cu1 O6 51.1(3) . 6_556
N1 Cu1 O6 90.47(18) . 6_556
N2 Cu1 O6 90.23(17) . 6_556
N3 Cu1 O6 90.8(4) . 6_556
N3 Cu1 O6 116.7(4) 6_557 6_556
O6 Cu1 O6 148.0(3) 6_557 6_556
O6 Cu1 O6 4.51(10) . 6_556
O4 Cl1 O3 116.0(7) . .
O4 Cl1 O2 115.3(8) . .
O3 Cl1 O2 108.0(7) . .
O4 Cl1 O1 101.4(5) . .
O3 Cl1 O1 103.8(5) . .
O2 Cl1 O1 111.5(5) . .
O5 O5 C1 0(10) 2_655 .
O5 O5 Cu1 0(10) 2_655 .
C1 O5 Cu1 115.2(3) . .
O5 O5 Cu1 0(10) 2_655 5_657
C1 O5 Cu1 115.2(3) . 5_657
Cu1 O5 Cu1 129.6(5) . 5_657
O6 C1 O6 34.7(7) 5_656 2_655
O6 C1 O6 145.3(7) 5_656 6_556
O6 C1 O6 180.0(7) 2_655 6_556
O6 C1 O6 180.0(5) 5_656 .
O6 C1 O6 145.3(7) 2_655 .
O6 C1 O6 34.7(7) 6_556 .
O6 C1 O5 72.6(3) 5_656 5_656
O6 C1 O5 107.4(3) 2_655 5_656
O6 C1 O5 72.6(3) 6_556 5_656
O6 C1 O5 107.4(3) . 5_656
O6 C1 O5 107.4(3) 5_656 .
O6 C1 O5 72.6(3) 2_655 .
O6 C1 O5 107.4(3) 6_556 .
O6 C1 O5 72.6(3) . .
O5 C1 O5 179.998(1) 5_656 .
O6 C1 O5 107.4(3) 5_656 2_655
O6 C1 O5 72.6(3) 2_655 2_655
O6 C1 O5 107.4(3) 6_556 2_655
O6 C1 O5 72.6(3) . 2_655
O5 C1 O5 179.998(1) 5_656 2_655
O5 C1 O5 0.000(2) . 2_655
Cl1 O2 Cl1 30.2(3) . 6_556
Cl1 O3 Cl1 31.2(3) 6_556 .
Cl1 O4 Cl1 31.7(3) . 6_556
C1 O6 Cu1 125.6(5) . .
C1 O6 Cu1 86.4(4) . 6_556
Cu1 O6 Cu1 148.0(3) . 6_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O5 2.001(5) 5_657
Cu1 O5 2.001(5) 2_655
Cu1 O5 2.001(5) .
Cu1 N1 2.016(7) .
Cu1 N2 2.021(7) .
Cu1 N3 2.025(8) .
Cu1 N3 2.025(8) 6_557
Cu1 O6 2.149(7) 6_557
Cu1 O6 2.149(7) .
Cu1 O6 2.833(7) 6_556
Cl1 O4 1.365(9) .
Cl1 O3 1.387(8) .
Cl1 O2 1.429(8) .
Cl1 O1 1.435(10) .
O5 O5 0.00(2) 2_655
O5 C1 1.544(10) .
O5 Cu1 2.001(4) 5_657
C1 O6 1.193(7) 5_656
C1 O6 1.193(7) 2_655
C1 O6 1.193(7) 6_556
C1 O6 1.193(7) .
C1 O5 1.544(10) 5_656
C1 O5 1.544(10) 2_655
O2 Cl1 1.429(8) 6_556
O3 Cl1 1.387(8) 6_556
O4 Cl1 1.365(9) 6_556
O6 Cu1 2.833(7) 6_556
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_4
O5 Cu1 O5 O5 0(100) 5_657 2_655
N1 Cu1 O5 O5 0.00(14) . 2_655
N2 Cu1 O5 O5 0.00(13) . 2_655
N3 Cu1 O5 O5 0.00(15) . 2_655
N3 Cu1 O5 O5 0.0(3) 6_557 2_655
O6 Cu1 O5 O5 0.00(14) 6_557 2_655
O6 Cu1 O5 O5 0.00(14) . 2_655
O6 Cu1 O5 O5 0.00(14) 6_556 2_655
O5 Cu1 O5 C1 180.0 5_657 .
O5 Cu1 O5 C1 0(4) 2_655 .
N1 Cu1 O5 C1 89.93(9) . .
N2 Cu1 O5 C1 -88.82(10) . .
N3 Cu1 O5 C1 2.3(4) . .
N3 Cu1 O5 C1 6.8(12) 6_557 .
O6 Cu1 O5 C1 -179.4(2) 6_557 .
O6 Cu1 O5 C1 -0.8(3) . .
O6 Cu1 O5 C1 -0.6(2) 6_556 .
O5 Cu1 O5 Cu1 0.0 5_657 5_657
O5 Cu1 O5 Cu1 0(100) 2_655 5_657
N1 Cu1 O5 Cu1 -90.07(9) . 5_657
N2 Cu1 O5 Cu1 91.17(10) . 5_657
N3 Cu1 O5 Cu1 -177.7(4) . 5_657
N3 Cu1 O5 Cu1 -173.2(12) 6_557 5_657
O6 Cu1 O5 Cu1 0.6(2) 6_557 5_657
O6 Cu1 O5 Cu1 179.2(3) . 5_657
O6 Cu1 O5 Cu1 179.4(2) 6_556 5_657
O5 O5 C1 O6 0(100) 2_655 5_656
Cu1 O5 C1 O6 -178.9(4) . 5_656
Cu1 O5 C1 O6 1.1(4) 5_657 5_656
O5 O5 C1 O6 0(100) 2_655 2_655
Cu1 O5 C1 O6 -178.9(4) . 2_655
Cu1 O5 C1 O6 1.1(4) 5_657 2_655
O5 O5 C1 O6 0(25) 2_655 6_556
Cu1 O5 C1 O6 1.1(4) . 6_556
Cu1 O5 C1 O6 -178.9(4) 5_657 6_556
O5 O5 C1 O6 0(25) 2_655 .
Cu1 O5 C1 O6 1.1(4) . .
Cu1 O5 C1 O6 -178.9(4) 5_657 .
O5 O5 C1 O5 0(100) 2_655 5_656
Cu1 O5 C1 O5 -41(9) . 5_656
Cu1 O5 C1 O5 139(9) 5_657 5_656
Cu1 O5 C1 O5 0(100) . 2_655
Cu1 O5 C1 O5 0(34) 5_657 2_655
O4 Cl1 O2 Cl1 -63.9(4) . 6_556
O3 Cl1 O2 Cl1 67.6(3) . 6_556
O1 Cl1 O2 Cl1 -178.9(5) . 6_556
O4 Cl1 O3 Cl1 63.2(5) . 6_556
O2 Cl1 O3 Cl1 -68.0(3) . 6_556
O1 Cl1 O3 Cl1 173.5(4) . 6_556
O3 Cl1 O4 Cl1 -63.3(5) . 6_556
O2 Cl1 O4 Cl1 64.3(4) . 6_556
O1 Cl1 O4 Cl1 -175.0(4) . 6_556
O6 C1 O6 Cu1 -172(6) 5_656 .
O6 C1 O6 Cu1 -1.1(4) 2_655 .
O6 C1 O6 Cu1 178.9(4) 6_556 .
O5 C1 O6 Cu1 178.9(4) 5_656 .
O5 C1 O6 Cu1 -1.1(4) . .
O5 C1 O6 Cu1 -1.1(4) 2_655 .
O6 C1 O6 Cu1 9(6) 5_656 6_556
O6 C1 O6 Cu1 -179.3(3) 2_655 6_556
O6 C1 O6 Cu1 0.7(3) 6_556 6_556
O5 C1 O6 Cu1 0.7(3) 5_656 6_556
O5 C1 O6 Cu1 -179.3(3) . 6_556
O5 C1 O6 Cu1 -179.3(3) 2_655 6_556
O5 Cu1 O6 C1 1.7(7) 5_657 .
O5 Cu1 O6 C1 1.1(4) 2_655 .
O5 Cu1 O6 C1 1.1(4) . .
N1 Cu1 O6 C1 -88.5(7) . .
N2 Cu1 O6 C1 94.3(7) . .
N3 Cu1 O6 C1 -176.9(7) . .
N3 Cu1 O6 C1 -177.0(6) 6_557 .
O6 Cu1 O6 C1 3.4(13) 6_557 .
O6 Cu1 O6 C1 -176.6(13) 6_556 .
O5 Cu1 O6 Cu1 178.4(6) 5_657 6_556
O5 Cu1 O6 Cu1 177.7(9) 2_655 6_556
O5 Cu1 O6 Cu1 177.7(9) . 6_556
N1 Cu1 O6 Cu1 88.1(7) . 6_556
N2 Cu1 O6 Cu1 -89.1(7) . 6_556
N3 Cu1 O6 Cu1 -0.3(7) . 6_556
N3 Cu1 O6 Cu1 -0.4(9) 6_557 6_556
O6 Cu1 O6 Cu1 180.002(1) 6_557 6_556
O6 Cu1 O6 Cu1 0.000(14) 6_556 6_556
