#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/09/7020932.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_7020932
loop_
_publ_author_name
'Shen, Bo'
'Shi, Peng-Fei'
'Hou, Yin-Ling'
'Wan, Fan-Fan'
'Gao, Dong-Liang'
'Zhao, Bin'
_publ_section_title
;
 Structural diversity and magnetic properties of five copper--organic
 frameworks containing one-, two-, and three-types of organic ligands
;
_journal_issue                   10
_journal_name_full               'Dalton Transactions'
_journal_page_first              3455
_journal_paper_doi               10.1039/c2dt32515b
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C15 H12 Cu N O5, 0.5(C3 N O)'
_chemical_formula_sum            'C16.5 H15.5 Cu N1.5 O5.5'
_chemical_formula_weight         386.34
_chemical_name_systematic
;
?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-11-22
_audit_creation_method
;
Olex2 1.1
(compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 130.986(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.116(2)
_cell_length_b                   11.5791(6)
_cell_length_c                   16.8051(18)
_cell_measurement_reflns_used    2377
_cell_measurement_temperature    122.3(2)
_cell_measurement_theta_max      28.9950
_cell_measurement_theta_min      2.4351
_cell_volume                     3248.6(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      122.3(2)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
1 omega 50.00 88.00 1.0000 70.0000
omega____ theta____ kappa____ phi______ frames
- 18.1935 179.0000 -120.0000 38

2 omega -54.00 62.00 1.0000 70.0000
omega____ theta____ kappa____ phi______ frames
- 18.1935 -19.0000 -90.0000 116

3 omega -83.00 -52.00 1.0000 70.0000
omega____ theta____ kappa____ phi______ frames
- -18.8185 -57.0000 -150.0000 31

4 omega -86.00 -35.00 1.0000 70.0000
omega____ theta____ kappa____ phi______ frames
- -18.8185 -179.0000 -30.0000 51
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0082592000
_diffrn_orient_matrix_UB_12      0.0268499000
_diffrn_orient_matrix_UB_13      -0.0299064000
_diffrn_orient_matrix_UB_21      -0.0280472000
_diffrn_orient_matrix_UB_22      -0.0369250000
_diffrn_orient_matrix_UB_23      -0.0430948000
_diffrn_orient_matrix_UB_31      -0.0308009000
_diffrn_orient_matrix_UB_32      0.0408902000
_diffrn_orient_matrix_UB_33      -0.0193078000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0671
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6441
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.44
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.376
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.936
_refine_diff_density_min         -1.347
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         2864
_refine_ls_number_restraints     117
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0594
_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)+(0.0684P)²+26.8324P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1446
_refine_ls_wR_factor_ref         0.1609
_reflns_number_gt                2215
_reflns_number_total             2864
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32515b.txt
_cod_data_source_block           Cu2
_cod_original_cell_volume        3248.6(5)
_cod_original_formula_sum        'C16.50 H15.50 Cu N1.50 O5.50'
_cod_database_code               7020932
#BEGIN Tags that were not found in dictionaries:
_chemical_oxdiff_formula         C12CU1
_chemical_oxdiff_usercomment     SB11060105
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.03834(3) 0.56270(5) 0.08709(5) 0.0172(2) Uani 1 1 d . . .
O1 O 0.1119(2) 0.5887(3) 0.0604(3) 0.0224(9) Uani 1 1 d . . .
O2 O 0.0501(2) 0.4782(4) -0.0835(3) 0.0271(9) Uani 1 1 d . . .
N1 N 0.1173(2) 0.6420(4) 0.2391(3) 0.0186(10) Uani 1 1 d . . .
O3 O 0.4119(2) 0.9098(3) 0.3516(3) 0.0319(10) Uani 1 1 d . . .
O4 O 0.4748(2) 0.8041(3) 0.4982(3) 0.0335(11) Uani 1 1 d . . .
O5 O 0.2269(2) 0.6501(4) 0.0546(3) 0.0342(11) Uani 1 1 d . . .
C4 C 0.3801(3) 0.7119(5) 0.3329(5) 0.0260(14) Uani 1 1 d . . .
C3 C 0.3939(3) 0.6037(5) 0.3783(5) 0.0279(14) Uani 1 1 d . . .
H3 H 0.4329 0.5959 0.4511 0.034 Uiso 1 1 calc R . .
C6 C 0.3238(3) 0.7241(5) 0.2245(5) 0.0279(14) Uani 1 1 d . . .
H6 H 0.3146 0.7961 0.1938 0.033 Uiso 1 1 calc R . .
C8 C 0.2945(3) 0.5207(5) 0.2073(5) 0.0334(16) Uani 1 1 d . . .
H8 H 0.2658 0.4569 0.1648 0.040 Uiso 1 1 calc R . .
C5 C 0.4259(3) 0.8164(5) 0.3992(5) 0.0254(13) Uani 1 1 d . . .
C1 C 0.3633(4) 0.3925(5) 0.3657(6) 0.0460(19) Uani 1 1 d . . .
H1A H 0.4099 0.3565 0.3835 0.069 Uiso 1 1 calc R . .
H1B H 0.3172 0.3449 0.3163 0.069 Uiso 1 1 calc R . .
H1C H 0.3706 0.4020 0.4283 0.069 Uiso 1 1 calc R . .
C10 C 0.1057(3) 0.5426(5) -0.0119(4) 0.0201(12) Uani 1 1 d . . .
C2 C 0.3511(3) 0.5075(5) 0.3175(5) 0.0321(15) Uani 1 1 d . . .
C13 C 0.2225(3) 0.7285(5) 0.4454(4) 0.0186(12) Uani 1 1 d . . .
C11 C 0.1939(9) 0.607(2) 0.3102(12) 0.018(4) Uani 0.62(6) 1 d PU A 1
H11 H 0.2112 0.5500 0.2899 0.022 Uiso 0.62(6) 1 calc PR A 1
C9 C 0.1719(3) 0.5626(6) -0.0154(5) 0.0332(15) Uani 1 1 d . . .
H9A H 0.2010 0.4910 0.0019 0.040 Uiso 1 1 calc R . .
H9B H 0.1478 0.5836 -0.0867 0.040 Uiso 1 1 calc R . .
C12 C 0.2473(10) 0.649(2) 0.4099(14) 0.018(4) Uani 0.62(6) 1 d PU A 1
H12 H 0.3004 0.6244 0.4543 0.022 Uiso 0.62(6) 1 calc PR A 1
C15 C 0.1460(7) 0.7749(18) 0.3722(9) 0.023(4) Uani 0.59(4) 1 d PU A 1
H15 H 0.1289 0.8353 0.3897 0.027 Uiso 0.59(4) 1 calc PR A 1
C14 C 0.0964(7) 0.7274(18) 0.2724(8) 0.024(4) Uani 0.64(4) 1 d PU A 1
H14 H 0.0446 0.7563 0.2240 0.028 Uiso 0.64(4) 1 calc PR A 1
C7 C 0.2809(3) 0.6282(5) 0.1615(5) 0.0300(15) Uani 1 1 d . . .
C14A C 0.0893(10) 0.674(3) 0.2843(14) 0.014(5) Uani 0.36(4) 1 d PU A 2
H14A H 0.0347 0.6666 0.2469 0.017 Uiso 0.36(4) 1 calc PR A 2
C15A C 0.1380(9) 0.718(3) 0.3856(14) 0.024(6) Uani 0.41(4) 1 d PU A 2
H15A H 0.1159 0.7402 0.4150 0.029 Uiso 0.41(4) 1 calc PR A 2
N2 N 0.5000 0.6302(13) 0.2500 0.094(2) Uani 1 2 d SDU . .
O17 O 0.5000 0.4495(10) 0.2500 0.101(2) Uani 1 2 d SDU . 1
C18 C 0.5000 0.7534(15) 0.2500 0.095(2) Uani 1 2 d SU . .
C17 C 0.4688(12) 0.5381(11) 0.1889(12) 0.097(2) Uani 0.50 1 d PDU . .
C16 C 0.4405(10) 0.625(2) 0.1427(8) 0.095(2) Uani 0.50 1 d PDU . .
C11A C 0.1974(13) 0.644(3) 0.296(2) 0.014(5) Uani 0.38(6) 1 d PU A 2
H11A H 0.2178 0.6189 0.2649 0.017 Uiso 0.38(6) 1 calc PR A 2
C12A C 0.2488(17) 0.684(3) 0.397(2) 0.017(6) Uani 0.38(6) 1 d PU A 2
H12A H 0.3036 0.6801 0.4347 0.020 Uiso 0.38(6) 1 calc PR A 2
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'
Cu Cu 0.3201 1.2651 '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'
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
O1 Cu1 Cu1 81.87(11) . 5_565
O1 Cu1 O2 167.76(15) . 5_565
O1 Cu1 N1 93.28(16) . .
O1 Cu1 O3 89.72(17) . 4_545
O2 Cu1 Cu1 86.07(11) 5_565 5_565
O2 Cu1 N1 98.96(16) 5_565 .
O2 Cu1 O3 90.17(17) 5_565 4_545
N1 Cu1 Cu1 169.67(12) . 5_565
O3 Cu1 Cu1 79.61(13) 4_545 5_565
O3 Cu1 N1 91.30(17) 4_545 .
O4 Cu1 Cu1 88.27(13) 8_465 5_565
O4 Cu1 O1 89.57(17) 8_465 .
O4 Cu1 O2 87.97(17) 8_465 5_565
O4 Cu1 N1 100.87(17) 8_465 .
O4 Cu1 O3 167.83(18) 8_465 4_545
C10 O1 Cu1 125.1(3) . .
C10 O2 Cu1 120.0(4) . 5_565
C11 N1 Cu1 119.8(7) . .
C11 N1 C14 115.2(9) . .
C11 N1 C11A 22.7(9) . .
C14 N1 Cu1 125.0(5) . .
C14A N1 Cu1 119.2(8) . .
C14A N1 C11 111.7(12) . .
C14A N1 C14 30.4(8) . .
C14A N1 C11A 119.0(14) . .
C11A N1 Cu1 121.0(11) . .
C11A N1 C14 109.7(13) . .
C5 O3 Cu1 128.1(4) . 4
C5 O4 Cu1 118.8(4) . 8_566
C7 O5 C9 119.2(5) . .
C3 C4 C5 121.4(5) . .
C6 C4 C3 119.8(5) . .
C6 C4 C5 118.8(5) . .
C4 C3 H3 119.2 . .
C2 C3 C4 121.5(6) . .
C2 C3 H3 119.2 . .
C4 C6 H6 120.1 . .
C4 C6 C7 119.8(6) . .
C7 C6 H6 120.1 . .
C2 C8 H8 119.7 . .
C7 C8 H8 119.7 . .
C7 C8 C2 120.6(6) . .
O3 C5 O4 125.1(5) . .
O3 C5 C4 117.2(6) . .
O4 C5 C4 117.7(5) . .
H1A C1 H1B 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
O1 C10 O2 126.8(5) . .
O1 C10 C9 118.6(5) . .
O2 C10 C9 114.6(5) . .
C3 C2 C8 118.2(6) . .
C3 C2 C1 121.8(6) . .
C8 C2 C1 120.0(6) . .
C12 C13 C13 121.6(9) . 7_566
C12 C13 C15A 109.9(12) . .
C15 C13 C13 120.2(7) . 7_566
C15 C13 C12 118.0(9) . .
C15 C13 C15A 31.0(7) . .
C15A C13 C13 122.3(9) . 7_566
C12A C13 C13 122.8(12) . 7_566
C12A C13 C12 19.6(11) . .
C12A C13 C15 111.3(14) . .
C12A C13 C15A 114.6(13) . .
N1 C11 H11 118.1 . .
N1 C11 C12 123.9(14) . .
C12 C11 H11 118.1 . .
O5 C9 C10 113.5(5) . .
O5 C9 H9A 108.9 . .
O5 C9 H9B 108.9 . .
C10 C9 H9A 108.9 . .
C10 C9 H9B 108.9 . .
H9A C9 H9B 107.7 . .
C13 C12 H12 120.1 . .
C11 C12 C13 119.9(14) . .
C11 C12 H12 120.1 . .
C13 C15 H15 121.4 . .
C14 C15 C13 117.2(10) . .
C14 C15 H15 121.4 . .
N1 C14 C15 125.3(9) . .
N1 C14 H14 117.4 . .
C15 C14 H14 117.4 . .
O5 C7 C6 114.9(6) . .
O5 C7 C8 125.1(5) . .
C8 C7 C6 120.1(6) . .
N1 C14A H14A 118.8 . .
N1 C14A C15A 122.4(15) . .
C15A C14A H14A 118.8 . .
C13 C15A H15A 120.0 . .
C14A C15A C13 120.0(15) . .
C14A C15A H15A 120.0 . .
C17 N2 C18 143.9(8) . .
C17 N2 C18 143.9(8) 2_655 .
C17 N2 C17 72.1(16) . 2_655
C17 N2 C16 51.5(11) 2_655 2_655
C17 N2 C16 51.5(11) . .
C17 N2 C16 123.4(18) 2_655 .
C17 N2 C16 123.4(18) . 2_655
C16 N2 C18 92.5(13) 2_655 .
C16 N2 C18 92.5(13) . .
C16 N2 C16 175(3) . 2_655
C17 O17 C17 74.2(16) 2_655 .
N2 C18 C16 42.6(6) . .
N2 C18 C16 42.6(6) . 2_655
C16 C18 C16 85.2(12) . 2_655
N2 C17 C17 53.9(8) . 2_655
O17 C17 N2 106.9(15) . .
O17 C17 C17 52.9(8) . 2_655
C16 C17 N2 66.5(8) . .
C16 C17 O17 172(2) . .
C16 C17 C17 120.2(11) . 2_655
N2 C16 C18 44.9(9) . .
C17 C16 N2 62.0(8) . .
C17 C16 C18 106.8(10) . .
N1 C11A H11A 119.3 . .
N1 C11A C12A 121(2) . .
C12A C11A H11A 119.3 . .
C13 C12A H12A 118.8 . .
C11A C12A C13 122(2) . .
C11A C12A H12A 118.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 Cu1 2.6533(13) 5_565
Cu1 O1 1.973(4) .
Cu1 O2 1.975(4) 5_565
Cu1 N1 2.137(4) .
Cu1 O3 1.979(4) 4_545
Cu1 O4 1.957(4) 8_465
O1 C10 1.250(6) .
O2 Cu1 1.975(4) 5_565
O2 C10 1.255(6) .
N1 C11 1.345(15) .
N1 C14 1.357(13) .
N1 C14A 1.308(18) .
N1 C11A 1.35(2) .
O3 Cu1 1.979(4) 4
O3 C5 1.257(7) .
O4 Cu1 1.957(4) 8_566
O4 C5 1.263(7) .
O5 C9 1.418(7) .
O5 C7 1.379(8) .
C4 C3 1.392(8) .
C4 C6 1.384(9) .
C4 C5 1.501(8) .
C3 H3 0.9300 .
C3 C2 1.382(8) .
C6 H6 0.9300 .
C6 C7 1.391(8) .
C8 H8 0.9300 .
C8 C2 1.407(9) .
C8 C7 1.389(9) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C1 C2 1.488(9) .
C10 C9 1.522(7) .
C13 C13 1.471(10) 7_566
C13 C12 1.39(2) .
C13 C15 1.392(12) .
C13 C15A 1.434(18) .
C13 C12A 1.38(3) .
C11 H11 0.9300 .
C11 C12 1.36(2) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C12 H12 0.9300 .
C15 H15 0.9300 .
C15 C14 1.380(16) .
C14 H14 0.9300 .
C14A H14A 0.9300 .
C14A C15A 1.38(2) .
C15A H15A 0.9300 .
N2 C18 1.43(2) .
N2 C17 1.318(10) 2_655
N2 C17 1.318(10) .
N2 C16 1.369(10) 2_655
N2 C16 1.369(10) .
O17 C17 1.286(10) .
O17 C17 1.286(10) 2_655
C18 C16 2.02(2) 2_655
C18 C16 2.02(2) .
C17 C17 1.55(3) 2_655
C17 C16 1.17(2) .
C11A H11A 0.9300 .
C11A C12A 1.36(3) .
C12A H12A 0.9300 .
