#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:26:07 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180505 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/74/7217485.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_7217485
loop_
_publ_author_name
'Shi, Wen-Bo'
'Cui, Ai-Li'
'Kou, Hui-Zhong'
_publ_section_title
;
 Assembly of dinuclear copper(ii) secondary building units into polymeric
 complexes: crystal structures and magnetic properties
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              8027
_journal_paper_doi               10.1039/C4CE01082E
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C18 H22 Cu2 N10 O2'
_chemical_formula_weight         537.54
_chemical_name_systematic
; 
 ? 
;
_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                 106.17(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.095(5)
_cell_length_b                   13.001(5)
_cell_length_c                   13.439(5)
_cell_measurement_reflns_used    7159
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      29.1270
_cell_measurement_theta_min      2.2531
_cell_volume                     2197.5(14)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'XP (Sheldrick, 1998)'
_computing_publication_material  'XP (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710747
_diffrn_reflns_av_R_equivalents  0.0765
_diffrn_reflns_av_sigmaI/netI    0.1033
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19000
_diffrn_reflns_theta_full        29.15
_diffrn_reflns_theta_max         29.15
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    1.974
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chip
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.676
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5882
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0668
_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)+(0.0852P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1691
_refine_ls_wR_factor_ref         0.1844
_reflns_number_gt                3785
_reflns_number_total             5882
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7216758
_cod_data_source_file            c4ce01082e2.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2197.3(1)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7217485
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 0.40066(5) 0.95863(4) 0.02355(4) 0.01989(17) Uani 1 1 d .
Cu2 Cu 0.38229(5) 0.50513(5) -0.05649(4) 0.02185(17) Uani 1 1 d .
O2 O 0.5535(3) 0.9402(2) 0.0623(3) 0.0232(7) Uani 1 1 d .
O1 O 0.4841(3) 0.5537(3) 0.0668(3) 0.0248(7) Uani 1 1 d .
C19 C 0.0768(4) 1.0371(4) -0.0778(4) 0.0263(11) Uani 1 1 d .
H19A H 0.0041 1.0241 -0.0982 0.032 Uiso 1 1 calc R
N9 N 0.2596(3) 0.5551(3) -0.0093(3) 0.0243(9) Uani 1 1 d .
N8 N 0.3872(3) 0.8865(3) 0.1510(3) 0.0246(9) Uani 1 1 d .
N7 N 0.3772(4) 0.8200(3) -0.0886(3) 0.0286(10) Uani 1 1 d .
N10 N 0.2970(3) 0.4301(3) -0.1770(3) 0.0291(10) Uani 1 1 d .
C25 C 0.3840(4) 0.7457(4) -0.1310(4) 0.0223(10) Uani 1 1 d .
C14 C 0.3891(4) 0.8620(4) 0.2335(4) 0.0235(10) Uani 1 1 d .
C13 C 0.1688(4) 0.5723(4) 0.1080(4) 0.0241(10) Uani 1 1 d .
N6 N 0.3919(4) 0.6536(3) -0.1701(3) 0.0325(11) Uani 1 1 d .
N5 N 0.2322(3) 1.1136(3) -0.0470(3) 0.0223(8) Uani 1 1 d .
N4 N 0.2641(3) 0.5518(3) 0.0940(3) 0.0244(9) Uani 1 1 d .
C12 C 0.1574(4) 0.9664(4) -0.0354(4) 0.0246(10) Uani 1 1 d .
C11 C 0.1258(4) 1.1297(4) -0.0837(4) 0.0216(10) Uani 1 1 d .
C10 C 0.1012(4) 0.5938(4) 0.0111(4) 0.0264(11) Uani 1 1 d .
H10A H 0.0299 0.6122 -0.0040 0.032 Uiso 1 1 calc R
C9 C 0.3633(4) 0.5221(4) 0.1702(4) 0.0274(11) Uani 1 1 d .
H9A H 0.3764 0.4496 0.1625 0.033 Uiso 1 1 calc R
H9B H 0.3561 0.5327 0.2394 0.033 Uiso 1 1 calc R
C8 C 0.0798(4) 1.2324(4) -0.1226(4) 0.0289(11) Uani 1 1 d .
H8A H 0.1363 1.2812 -0.1160 0.043 Uiso 1 1 calc R
H8B H 0.0336 1.2551 -0.0827 0.043 Uiso 1 1 calc R
H8C H 0.0401 1.2266 -0.1942 0.043 Uiso 1 1 calc R
N3 N 0.2531(3) 1.0118(3) -0.0162(3) 0.0227(9) Uani 1 1 d .
C7 C 0.3194(4) 1.1851(4) -0.0332(4) 0.0249(10) Uani 1 1 d .
H7A H 0.3587 1.1876 0.0395 0.030 Uiso 1 1 calc R
H7B H 0.2915 1.2533 -0.0537 0.030 Uiso 1 1 calc R
C6 C 0.1464(4) 0.8557(4) -0.0113(5) 0.0332(12) Uani 1 1 d .
H6C H 0.2156 0.8262 0.0170 0.050 Uiso 1 1 calc R
H6D H 0.1103 0.8198 -0.0737 0.050 Uiso 1 1 calc R
H6E H 0.1061 0.8497 0.0381 0.050 Uiso 1 1 calc R
C5 C 0.1221(5) 0.5990(5) -0.1736(4) 0.0436(15) Uani 1 1 d .
H5A H 0.1792 0.5862 -0.2038 0.065 Uiso 1 1 calc R
H5B H 0.0982 0.6688 -0.1874 0.065 Uiso 1 1 calc R
H5C H 0.0644 0.5529 -0.2029 0.065 Uiso 1 1 calc R
N2 N 0.1755(5) 0.1705(4) -0.3803(5) 0.0585(17) Uani 1 1 d .
C4 C 0.2422(5) 0.3883(4) -0.2457(4) 0.0320(12) Uani 1 1 d .
C3 C 0.1605(4) 0.5825(4) -0.0589(4) 0.0267(11) Uani 1 1 d .
N1 N 0.1723(4) 0.3511(4) -0.3271(4) 0.0472(14) Uani 1 1 d .
C2 C 0.1482(5) 0.5696(5) 0.2114(4) 0.0355(13) Uani 1 1 d .
H2A H 0.2126 0.5522 0.2633 0.053 Uiso 1 1 calc R
H2B H 0.0948 0.5190 0.2111 0.053 Uiso 1 1 calc R
H2C H 0.1240 0.6360 0.2265 0.053 Uiso 1 1 calc R
C1 C 0.1791(5) 0.2540(4) -0.3520(4) 0.0337(13) Uani 1 1 d .
C16 C 0.6057(4) 0.8457(4) 0.0969(4) 0.0246(10) Uani 1 1 d .
H16A H 0.5529 0.7921 0.0919 0.030 Uiso 1 1 calc R
H16B H 0.6458 0.8521 0.1691 0.030 Uiso 1 1 calc R
C17 C 0.4565(4) 0.5837(4) 0.1576(4) 0.0254(10) Uani 1 1 d .
H17A H 0.4386 0.6563 0.1534 0.030 Uiso 1 1 calc R
H17B H 0.5170 0.5734 0.2176 0.030 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'
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
O2 Cu1 O2 77.13(15) . 3_675
O2 Cu1 N3 166.62(15) . .
O2 Cu1 N3 92.44(15) 3_675 .
O2 Cu1 N8 92.44(15) . .
O2 Cu1 N8 159.38(17) 3_675 .
N3 Cu1 N8 94.76(17) . .
O2 Cu1 N7 91.05(15) . .
O2 Cu1 N7 98.45(15) 3_675 .
N3 Cu1 N7 98.85(16) . .
N8 Cu1 N7 99.49(17) . .
O2 Cu1 Cu1 38.72(9) . 3_675
O2 Cu1 Cu1 38.41(10) 3_675 3_675
N3 Cu1 Cu1 130.34(12) . 3_675
N8 Cu1 Cu1 128.88(13) . 3_675
N7 Cu1 Cu1 96.08(11) . 3_675
O1 Cu2 O1 76.70(15) . 3_665
O1 Cu2 N10 168.14(17) . .
O1 Cu2 N10 93.56(17) 3_665 .
O1 Cu2 N9 92.60(16) . .
O1 Cu2 N9 165.78(15) 3_665 .
N10 Cu2 N9 95.80(18) . .
O1 Cu2 Cu2 38.68(10) . 3_665
O1 Cu2 Cu2 38.02(10) 3_665 3_665
N10 Cu2 Cu2 131.24(13) . 3_665
N9 Cu2 Cu2 130.64(12) . 3_665
C16 O2 Cu1 124.2(3) . .
C16 O2 Cu1 125.3(3) . 3_675
Cu1 O2 Cu1 102.87(15) . 3_675
C17 O1 Cu2 123.3(3) . .
C17 O1 Cu2 128.1(3) . 3_665
Cu2 O1 Cu2 103.30(15) . 3_665
C11 C19 C12 106.7(4) . .
C3 N9 N4 106.1(4) . .
C3 N9 Cu2 133.4(3) . .
N4 N9 Cu2 120.0(3) . .
C14 N8 Cu1 166.7(4) . .
C25 N7 Cu1 166.6(4) . .
C4 N10 Cu2 176.0(5) . .
N7 C25 N6 173.2(5) . .
N8 C14 N6 172.9(6) . 4_576
N4 C13 C10 106.5(4) . .
N4 C13 C2 123.0(5) . .
C10 C13 C2 130.4(5) . .
C14 N6 C25 123.6(5) 4_575 .
C11 N5 N3 110.6(4) . .
C11 N5 C7 129.9(4) . .
N3 N5 C7 119.4(4) . .
C13 N4 N9 110.9(4) . .
C13 N4 C9 129.2(4) . .
N9 N4 C9 119.8(4) . .
N3 C12 C19 110.3(4) . .
N3 C12 C6 121.6(5) . .
C19 C12 C6 128.0(5) . .
N5 C11 C19 106.9(4) . .
N5 C11 C8 122.4(4) . .
C19 C11 C8 130.7(5) . .
C13 C10 C3 106.6(4) . .
N4 C9 C17 111.6(4) . .
C12 N3 N5 105.4(4) . .
C12 N3 Cu1 133.3(3) . .
N5 N3 Cu1 120.6(3) . .
N5 C7 C16 111.6(4) . 3_675
N10 C4 N1 172.7(6) . .
N9 C3 C10 109.9(4) . .
N9 C3 C5 123.7(5) . .
C10 C3 C5 126.4(5) . .
C4 N1 C1 119.1(5) . .
N2 C1 N1 173.4(7) . .
O2 C16 C7 111.7(4) . 3_675
O1 C17 C9 111.1(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.938(3) .
Cu1 O2 1.951(3) 3_675
Cu1 N3 1.981(4) .
Cu1 N8 2.003(4) .
Cu1 N7 2.314(4) .
Cu1 Cu1 3.0404(11) 3_675
Cu2 O1 1.922(3) .
Cu2 O1 1.950(3) 3_665
Cu2 N10 1.953(4) .
Cu2 N9 1.994(4) .
Cu2 Cu2 3.0364(12) 3_665
O2 C16 1.420(5) .
O2 Cu1 1.951(3) 3_675
O1 C17 1.419(5) .
O1 Cu2 1.950(3) 3_665
C19 C11 1.377(7) .
C19 C12 1.396(7) .
N9 C3 1.332(6) .
N9 N4 1.372(5) .
N8 C14 1.146(6) .
N7 C25 1.137(6) .
N10 C4 1.138(7) .
C25 N6 1.323(6) .
C14 N6 1.303(6) 4_576
C13 N4 1.341(6) .
C13 C10 1.384(7) .
C13 C2 1.487(7) .
N6 C14 1.303(6) 4_575
N5 C11 1.358(6) .
N5 N3 1.390(5) .
N5 C7 1.444(6) .
N4 C9 1.464(6) .
C12 N3 1.343(6) .
C12 C6 1.491(7) .
C11 C8 1.497(7) .
C10 C3 1.385(7) .
C9 C17 1.508(7) .
C7 C16 1.524(7) 3_675
C5 C3 1.497(7) .
N2 C1 1.146(7) .
C4 N1 1.308(7) .
N1 C1 1.315(7) .
C16 C7 1.524(7) 3_675
