#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:27:44 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180040 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/34/7033450.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_7033450
loop_
_publ_author_name
'Yang, En-Cui'
'Liu, Zhong-Yi'
'Chen, Si-Hang'
'Su, Yan-Hong'
'Zhang, Yan-Yan'
'Zhao, Xiao-Jun'
_publ_section_title
;
 Four linear Cu(II)3 subunit-based coordination polymers with various
 inter-subunit connections, spin ground-states and intra-/inter-subunit
 magnetic couplings.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3190
_journal_page_last               3199
_journal_paper_doi               10.1039/c4dt03741c
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C10 H14 Cu2 N4 O8'
_chemical_formula_weight         445.33
_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
_audit_update_record
;
2014-11-26 deposited with the CCDC.
2014-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                108.425(4)
_cell_angle_beta                 92.075(4)
_cell_angle_gamma                102.894(4)
_cell_formula_units_Z            2
_cell_length_a                   7.033(2)
_cell_length_b                   10.495(4)
_cell_length_c                   10.724(3)
_cell_measurement_reflns_used    1969
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.99
_cell_volume                     727.1(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  '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  0.0148
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3775
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    2.977
_exptl_absorpt_correction_T_max  0.6637
_exptl_absorpt_correction_T_min  0.6164
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.034
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.944
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         2543
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0419
_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)+(0.0462P)²+2.5172P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1017
_refine_ls_wR_factor_ref         0.1094
_reflns_number_gt                2060
_reflns_number_total             2543
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03741c1.cif
_cod_data_source_block           141016a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 7033447--7033450.cif.
;
_cod_original_cell_volume        727.2(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7033450
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
Cu1 Cu 0.07615(10) 0.31887(6) 0.68850(6) 0.0240(2) Uani 1 1 d U
Cu2 Cu 0.0000 0.5000 1.0000 0.0241(2) Uani 1 2 d S
Cu3 Cu 0.0000 0.0000 0.5000 0.0276(3) Uani 1 2 d S
O1 O 0.1726(6) 0.1109(3) 0.4110(3) 0.0319(9) Uani 1 1 d .
O2 O 0.1914(6) 0.3326(3) 0.5272(3) 0.0311(9) Uani 1 1 d .
O3 O 0.0494(6) -0.0357(4) 0.1394(3) 0.0308(9) Uani 1 1 d .
O4 O 0.3645(6) -0.0381(4) 0.1514(4) 0.0355(10) Uani 1 1 d .
O5 O 0.1081(5) 0.1354(3) 0.6658(3) 0.0264(8) Uani 1 1 d .
H5A H 0.0458 0.1064 0.7220 0.040 Uiso 1 1 d R
O6 O -0.0068(7) 0.3367(4) 0.8596(4) 0.0425(12) Uani 1 1 d .
H6A H -0.0973 0.2671 0.8580 0.064 Uiso 1 1 d R
O7 O -0.2261(7) 0.2462(6) 0.5566(5) 0.0750(18) Uani 1 1 d U
H7A H -0.2632 0.1980 0.4756 0.112 Uiso 1 1 d R
H7B H -0.3271 0.2411 0.5977 0.112 Uiso 1 1 d R
O8 O 0.5110(7) 0.1968(6) 0.7179(6) 0.0734(17) Uani 1 1 d .
H8A H 0.3964 0.2095 0.7268 0.110 Uiso 1 1 d R
H8B H 0.5297 0.1473 0.7642 0.110 Uiso 1 1 d R
N1 N 0.1118(6) 0.5252(4) 0.7451(4) 0.0226(9) Uani 1 1 d .
N2 N 0.0859(6) 0.5978(4) 0.8729(4) 0.0231(10) Uani 1 1 d .
N3 N 0.1819(6) 0.7437(4) 0.7702(4) 0.0218(9) Uani 1 1 d .
N4 N 0.2378(7) 0.8670(4) 0.7389(4) 0.0302(11) Uani 1 1 d .
H4A H 0.3617 0.9070 0.7780 0.036 Uiso 1 1 d R
H4B H 0.1521 0.9167 0.7741 0.036 Uiso 1 1 d R
C1 C 0.2916(7) 0.1777(5) 0.1891(5) 0.0205(11) Uani 1 1 d .
C2 C 0.2857(7) 0.2782(5) 0.3105(5) 0.0202(11) Uani 1 1 d .
C3 C 0.3439(8) 0.4179(5) 0.3217(5) 0.0273(12) Uani 1 1 d .
H3 H 0.3410 0.4852 0.4021 0.033 Uiso 1 1 calc R
C4 C 0.4054(8) 0.4583(6) 0.2164(6) 0.0318(13) Uani 1 1 d .
H4 H 0.4432 0.5519 0.2259 0.038 Uiso 1 1 calc R
C5 C 0.4109(8) 0.3595(6) 0.0969(6) 0.0326(13) Uani 1 1 d .
H5 H 0.4515 0.3863 0.0254 0.039 Uiso 1 1 calc R
C6 C 0.3558(8) 0.2198(6) 0.0836(5) 0.0288(12) Uani 1 1 d .
H6 H 0.3617 0.1536 0.0032 0.035 Uiso 1 1 calc R
C7 C 0.2126(7) 0.2381(5) 0.4263(5) 0.0205(11) Uani 1 1 d .
C8 C 0.2292(8) 0.0230(5) 0.1615(5) 0.0244(12) Uani 1 1 d .
C9 C 0.1679(7) 0.6157(5) 0.6860(5) 0.0230(11) Uani 1 1 d .
H9 H 0.1943 0.5947 0.5984 0.028 Uiso 1 1 calc R
C10 C 0.1284(8) 0.7280(5) 0.8849(5) 0.0266(12) Uani 1 1 d .
H10 H 0.1229 0.7999 0.9612 0.032 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
O6 Cu1 O5 91.35(15) . .
O6 Cu1 O2 170.11(16) . .
O5 Cu1 O2 95.35(14) . .
O6 Cu1 N1 84.80(15) . .
O5 Cu1 N1 164.26(17) . .
O2 Cu1 N1 86.80(15) . .
O6 Cu1 O7 101.24(19) . .
O5 Cu1 O7 95.93(19) . .
O2 Cu1 O7 85.31(17) . .
N1 Cu1 O7 99.8(2) . .
O6 Cu2 O6 180.000(2) 2_567 .
O6 Cu2 N2 85.59(16) 2_567 2_567
O6 Cu2 N2 94.41(16) . 2_567
O6 Cu2 N2 94.41(16) 2_567 .
O6 Cu2 N2 85.59(16) . .
N2 Cu2 N2 180.000(1) 2_567 .
O5 Cu3 O5 180.0 . 2_556
O5 Cu3 O1 89.69(14) . .
O5 Cu3 O1 90.31(14) 2_556 .
O5 Cu3 O1 90.31(14) . 2_556
O5 Cu3 O1 89.69(14) 2_556 2_556
O1 Cu3 O1 180.0 . 2_556
C7 O1 Cu3 131.7(3) . .
C7 O2 Cu1 129.5(3) . .
Cu3 O5 Cu1 115.30(19) . .
Cu3 O5 H5A 104.7 . .
Cu1 O5 H5A 107.8 . .
Cu2 O6 Cu1 128.2(2) . .
Cu2 O6 H6A 114.6 . .
Cu1 O6 H6A 111.7 . .
Cu1 O7 H7A 133.4 . .
Cu1 O7 H7B 115.6 . .
H7A O7 H7B 107.4 . .
H8A O8 H8B 107.4 . .
C9 N1 N2 107.1(4) . .
C9 N1 Cu1 132.8(3) . .
N2 N1 Cu1 120.0(3) . .
C10 N2 N1 107.2(4) . .
C10 N2 Cu2 131.8(3) . .
N1 N2 Cu2 120.9(3) . .
C9 N3 C10 106.1(4) . .
C9 N3 N4 125.1(4) . .
C10 N3 N4 128.8(4) . .
N3 N4 H4A 105.3 . .
N3 N4 H4B 105.0 . .
H4A N4 H4B 112.9 . .
C6 C1 C2 119.2(4) . .
C6 C1 C8 116.1(4) . .
C2 C1 C8 124.7(4) . .
C3 C2 C1 118.8(4) . .
C3 C2 C7 119.9(4) . .
C1 C2 C7 121.3(4) . .
C4 C3 C2 121.4(5) . .
C4 C3 H3 119.3 . .
C2 C3 H3 119.3 . .
C5 C4 C3 119.8(5) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
C4 C5 C6 119.8(5) . .
C4 C5 H5 120.1 . .
C6 C5 H5 120.1 . .
C5 C6 C1 120.8(5) . .
C5 C6 H6 119.6 . .
C1 C6 H6 119.6 . .
O2 C7 O1 125.8(4) . .
O2 C7 C2 117.9(4) . .
O1 C7 C2 116.2(4) . .
O4 C8 O3 125.0(5) . .
O4 C8 C1 116.0(5) . .
O3 C8 C1 118.6(5) . .
N1 C9 N3 109.8(4) . .
N1 C9 H9 125.1 . .
N3 C9 H9 125.1 . .
N2 C10 N3 109.7(4) . .
N2 C10 H10 125.1 . .
N3 C10 H10 125.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O6 1.911(4) .
Cu1 O5 1.928(3) .
Cu1 O2 1.969(3) .
Cu1 N1 2.009(4) .
Cu1 O7 2.341(5) .
Cu2 O6 1.880(3) 2_567
Cu2 O6 1.880(3) .
Cu2 N2 1.986(4) 2_567
Cu2 N2 1.986(4) .
Cu3 O5 1.892(3) .
Cu3 O5 1.892(3) 2_556
Cu3 O1 1.973(3) .
Cu3 O1 1.973(3) 2_556
O1 C7 1.257(6) .
O2 C7 1.255(6) .
O3 C8 1.254(6) .
O4 C8 1.250(6) .
O5 H5A 0.8499 .
O6 H6A 0.8499 .
O7 H7A 0.8513 .
O7 H7B 0.8498 .
O8 H8A 0.8500 .
O8 H8B 0.8500 .
N1 C9 1.300(6) .
N1 N2 1.383(5) .
N2 C10 1.295(6) .
N3 C9 1.341(6) .
N3 C10 1.347(6) .
N3 N4 1.414(6) .
N4 H4A 0.9000 .
N4 H4B 0.9000 .
C1 C6 1.395(7) .
C1 C2 1.401(7) .
C1 C8 1.512(7) .
C2 C3 1.396(7) .
C2 C7 1.504(6) .
C3 C4 1.378(7) .
C3 H3 0.9300 .
C4 C5 1.378(8) .
C4 H4 0.9300 .
C5 C6 1.389(7) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C9 H9 0.9300 .
C10 H10 0.9300 .
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
O5 Cu3 O1 C7 -46.1(5) .
O5 Cu3 O1 C7 133.9(5) 2_556
O1 Cu3 O1 C7 78(4) 2_556
O6 Cu1 O2 C7 153.3(10) .
O5 Cu1 O2 C7 20.7(5) .
N1 Cu1 O2 C7 -174.9(5) .
O7 Cu1 O2 C7 -74.8(5) .
O5 Cu3 O5 Cu1 84(6) 2_556
O1 Cu3 O5 Cu1 59.7(2) .
O1 Cu3 O5 Cu1 -120.3(2) 2_556
O6 Cu1 O5 Cu3 133.7(2) .
O2 Cu1 O5 Cu3 -53.5(2) .
N1 Cu1 O5 Cu3 -150.8(5) .
O7 Cu1 O5 Cu3 32.3(2) .
O6 Cu2 O6 Cu1 65(54) 2_567
N2 Cu2 O6 Cu1 -174.0(3) 2_567
N2 Cu2 O6 Cu1 6.0(3) .
O5 Cu1 O6 Cu2 157.6(3) .
O2 Cu1 O6 Cu2 24.8(13) .
N1 Cu1 O6 Cu2 -7.1(3) .
O7 Cu1 O6 Cu2 -106.1(3) .
O6 Cu1 N1 C9 -178.8(5) .
O5 Cu1 N1 C9 104.8(7) .
O2 Cu1 N1 C9 6.4(5) .
O7 Cu1 N1 C9 -78.3(5) .
O6 Cu1 N1 N2 5.4(4) .
O5 Cu1 N1 N2 -70.9(7) .
O2 Cu1 N1 N2 -169.4(4) .
O7 Cu1 N1 N2 106.0(4) .
C9 N1 N2 C10 -0.4(6) .
Cu1 N1 N2 C10 176.4(4) .
C9 N1 N2 Cu2 -179.9(3) .
Cu1 N1 N2 Cu2 -3.2(5) .
O6 Cu2 N2 C10 -0.6(5) 2_567
O6 Cu2 N2 C10 179.4(5) .
N2 Cu2 N2 C10 30(78) 2_567
O6 Cu2 N2 N1 178.8(4) 2_567
O6 Cu2 N2 N1 -1.2(4) .
N2 Cu2 N2 N1 -150(78) 2_567
C6 C1 C2 C3 0.2(8) .
C8 C1 C2 C3 -178.7(5) .
C6 C1 C2 C7 178.4(5) .
C8 C1 C2 C7 -0.5(8) .
C1 C2 C3 C4 0.4(8) .
C7 C2 C3 C4 -177.8(5) .
C2 C3 C4 C5 -0.2(9) .
C3 C4 C5 C6 -0.5(9) .
C4 C5 C6 C1 1.0(9) .
C2 C1 C6 C5 -0.9(8) .
C8 C1 C6 C5 178.1(5) .
Cu1 O2 C7 O1 -4.5(8) .
Cu1 O2 C7 C2 173.3(3) .
Cu3 O1 C7 O2 20.5(9) .
Cu3 O1 C7 C2 -157.3(4) .
C3 C2 C7 O2 5.6(8) .
C1 C2 C7 O2 -172.5(5) .
C3 C2 C7 O1 -176.4(5) .
C1 C2 C7 O1 5.4(7) .
C6 C1 C8 O4 73.4(6) .
C2 C1 C8 O4 -107.7(6) .
C6 C1 C8 O3 -100.6(6) .
C2 C1 C8 O3 78.3(7) .
N2 N1 C9 N3 0.8(6) .
Cu1 N1 C9 N3 -175.4(4) .
C10 N3 C9 N1 -0.9(6) .
N4 N3 C9 N1 -179.6(4) .
N1 N2 C10 N3 -0.2(6) .
Cu2 N2 C10 N3 179.3(4) .
C9 N3 C10 N2 0.7(6) .
N4 N3 C10 N2 179.2(5) .
