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#$Date: 2016-03-26 20:54:12 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180454 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/23/7212342.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_7212342
loop_
_publ_author_name
'Wang, Yu'
'Cui, Shuxin'
'Wang, Lei'
'Zhang, Xiaoying'
'Li, Bo'
'Zhang, Jingping'
_publ_section_title
;
 Encapsulated different forms of water molecules by Cu(ii) complexes with
 diverse structures
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              2734
_journal_paper_doi               10.1039/b925615f
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C23 H17 Cu N3 O6'
_chemical_formula_weight         494.94
_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                90.000(5)
_cell_angle_beta                 111.914(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   15.369(5)
_cell_length_b                   10.394(5)
_cell_length_c                   14.085(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2087.4(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11150
_diffrn_reflns_theta_full        25.70
_diffrn_reflns_theta_max         25.70
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    1.094
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.651
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.401
_exptl_crystal_size_mid          0.399
_exptl_crystal_size_min          0.062
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         3951
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0567P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.1063
_reflns_number_gt                2790
_reflns_number_total             3951
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b925615f.txt
_cod_data_source_block           736158
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7212342
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
Cu Cu 0.70604(3) 0.45485(3) -0.04810(3) 0.03915(15) Uani 1 1 d .
C17 C 0.8496(2) 0.1599(3) 0.1492(2) 0.0340(7) Uani 1 1 d .
O2 O 0.75090(17) 0.3338(2) 0.15611(17) 0.0539(6) Uani 1 1 d .
O5 O 0.49125(19) 0.9487(2) -0.1631(2) 0.0563(7) Uani 1 1 d .
N2 N 0.63598(18) 0.6122(2) -0.08904(19) 0.0364(6) Uani 1 1 d .
N3 N 0.57270(19) 0.3859(2) -0.0866(2) 0.0419(7) Uani 1 1 d .
O3 O 0.66384(18) 0.0592(2) 0.1511(2) 0.0596(7) Uani 1 1 d .
O1 O 0.77823(16) 0.3045(2) 0.01406(17) 0.0467(6) Uani 1 1 d .
N1 N 0.81271(19) 0.5882(3) -0.0049(2) 0.0421(7) Uani 1 1 d .
C10 C 0.5421(2) 0.6088(3) -0.1227(2) 0.0370(7) Uani 1 1 d .
C18 C 0.9334(2) 0.1500(3) 0.1338(3) 0.0453(8) Uani 1 1 d .
H18 H 0.9487 0.2128 0.0956 0.054 Uiso 1 1 calc R
C21 C 0.8274(2) 0.0666(3) 0.2075(2) 0.0362(7) Uani 1 1 d .
O4 O 0.7449(2) 0.0850(3) 0.3174(2) 0.0708(8) Uani 1 1 d .
C6 C 0.6814(2) 0.7246(3) -0.0796(2) 0.0393(8) Uani 1 1 d .
O6W O 0.8079(3) 0.1103(3) 0.8724(3) 0.0927(11) Uani 1 1 d D
C8 C 0.5358(2) 0.8384(3) -0.1404(2) 0.0426(8) Uani 1 1 d .
C9 C 0.4898(2) 0.7198(3) -0.1496(2) 0.0414(8) Uani 1 1 d .
H9 H 0.4247 0.7163 -0.1736 0.050 Uiso 1 1 calc R
C16 C 0.7874(2) 0.2748(3) 0.1055(2) 0.0367(7) Uani 1 1 d .
C23 C 0.8888(3) -0.0359(3) 0.2458(3) 0.0503(9) Uani 1 1 d .
H23 H 0.8741 -0.0993 0.2840 0.060 Uiso 1 1 calc R
C7 C 0.6336(2) 0.8391(3) -0.1053(2) 0.0440(8) Uani 1 1 d .
H7 H 0.6660 0.9161 -0.0995 0.053 Uiso 1 1 calc R
C22 C 0.7382(3) 0.0718(3) 0.2283(3) 0.0434(8) Uani 1 1 d .
C3 C 0.9425(2) 0.7822(4) 0.0227(3) 0.0517(9) Uani 1 1 d .
H3 H 0.9864 0.8474 0.0322 0.062 Uiso 1 1 calc R
C5 C 0.7847(2) 0.7092(3) -0.0348(2) 0.0405(8) Uani 1 1 d .
C11 C 0.5053(2) 0.4775(3) -0.1208(2) 0.0373(7) Uani 1 1 d .
C4 C 0.8479(2) 0.8091(3) -0.0230(3) 0.0487(9) Uani 1 1 d .
H4 H 0.8271 0.8918 -0.0453 0.058 Uiso 1 1 calc R
C12 C 0.4120(2) 0.4488(3) -0.1476(3) 0.0464(8) Uani 1 1 d .
H12 H 0.3668 0.5131 -0.1705 0.056 Uiso 1 1 calc R
C15 C 0.5459(3) 0.2641(3) -0.0800(3) 0.0503(9) Uani 1 1 d .
H15 H 0.5916 0.2005 -0.0575 0.060 Uiso 1 1 calc R
C14 C 0.4544(3) 0.2304(3) -0.1050(3) 0.0564(10) Uani 1 1 d .
H14 H 0.4383 0.1455 -0.0983 0.068 Uiso 1 1 calc R
C13 C 0.3860(3) 0.3230(3) -0.1400(3) 0.0549(10) Uani 1 1 d .
H13 H 0.3231 0.3014 -0.1584 0.066 Uiso 1 1 calc R
C19 C 0.9943(3) 0.0496(4) 0.1738(3) 0.0546(9) Uani 1 1 d .
H19 H 1.0509 0.0455 0.1643 0.066 Uiso 1 1 calc R
C1 C 0.9048(3) 0.5649(3) 0.0380(3) 0.0519(9) Uani 1 1 d .
H1 H 0.9247 0.4812 0.0579 0.062 Uiso 1 1 calc R
C2 C 0.9715(3) 0.6595(4) 0.0539(3) 0.0565(10) Uani 1 1 d .
H2 H 1.0350 0.6403 0.0852 0.068 Uiso 1 1 calc R
C20 C 0.9701(3) -0.0453(4) 0.2283(3) 0.0554(10) Uani 1 1 d .
H20 H 1.0094 -0.1156 0.2531 0.067 Uiso 1 1 calc R
H6A H 0.787(4) 0.133(5) 0.8106(16) 0.13(2) Uiso 1 1 d D
H6B H 0.796(3) 0.172(3) 0.904(3) 0.089(16) Uiso 1 1 d D
H5 H 0.432(3) 0.946(4) -0.161(4) 0.103(17) Uiso 1 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'
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_3
N2 Cu O1 171.15(10) .
N2 Cu N3 79.92(11) .
O1 Cu N3 100.75(10) .
N2 Cu N1 79.10(11) .
O1 Cu N1 98.73(11) .
N3 Cu N1 157.48(10) .
N2 Cu O4 101.59(10) 4_565
O1 Cu O4 86.78(10) 4_565
N3 Cu O4 105.64(11) 4_565
N1 Cu O4 86.57(11) 4_565
C18 C17 C21 119.2(3) .
C18 C17 C16 118.5(3) .
C21 C17 C16 122.2(3) .
C8 O5 H5 113(3) .
C10 N2 C6 120.6(3) .
C10 N2 Cu 119.4(2) .
C6 N2 Cu 119.9(2) .
C15 N3 C11 118.2(3) .
C15 N3 Cu 127.9(2) .
C11 N3 Cu 113.9(2) .
C16 O1 Cu 118.77(19) .
C1 N1 C5 118.1(3) .
C1 N1 Cu 127.1(2) .
C5 N1 Cu 114.3(2) .
N2 C10 C9 121.1(3) .
N2 C10 C11 112.7(3) .
C9 C10 C11 126.2(3) .
C19 C18 C17 121.4(3) .
C19 C18 H18 119.3 .
C17 C18 H18 119.3 .
C23 C21 C17 118.7(3) .
C23 C21 C22 119.1(3) .
C17 C21 C22 122.1(3) .
C22 O4 Cu 154.3(3) 4_566
N2 C6 C7 121.4(3) .
N2 C6 C5 112.5(3) .
C7 C6 C5 126.0(3) .
H6A O6W H6B 105(3) .
O5 C8 C7 118.4(3) .
O5 C8 C9 123.1(3) .
C7 C8 C9 118.4(3) .
C10 C9 C8 119.3(3) .
C10 C9 H9 120.3 .
C8 C9 H9 120.3 .
O2 C16 O1 124.3(3) .
O2 C16 C17 121.1(3) .
O1 C16 C17 114.6(3) .
C20 C23 C21 121.2(3) .
C20 C23 H23 119.4 .
C21 C23 H23 119.4 .
C6 C7 C8 119.2(3) .
C6 C7 H7 120.4 .
C8 C7 H7 120.4 .
O4 C22 O3 126.8(3) .
O4 C22 C21 117.8(3) .
O3 C22 C21 115.4(3) .
C2 C3 C4 119.9(3) .
C2 C3 H3 120.0 .
C4 C3 H3 120.0 .
N1 C5 C4 122.3(3) .
N1 C5 C6 113.6(3) .
C4 C5 C6 124.1(3) .
N3 C11 C12 121.8(3) .
N3 C11 C10 114.0(3) .
C12 C11 C10 124.2(3) .
C3 C4 C5 118.2(3) .
C3 C4 H4 120.9 .
C5 C4 H4 120.9 .
C11 C12 C13 119.1(3) .
C11 C12 H12 120.5 .
C13 C12 H12 120.5 .
N3 C15 C14 122.5(3) .
N3 C15 H15 118.7 .
C14 C15 H15 118.7 .
C15 C14 C13 119.3(3) .
C15 C14 H14 120.3 .
C13 C14 H14 120.3 .
C14 C13 C12 119.1(3) .
C14 C13 H13 120.4 .
C12 C13 H13 120.4 .
C18 C19 C20 119.1(3) .
C18 C19 H19 120.4 .
C20 C19 H19 120.4 .
N1 C1 C2 122.9(3) .
N1 C1 H1 118.6 .
C2 C1 H1 118.6 .
C3 C2 C1 118.7(3) .
C3 C2 H2 120.7 .
C1 C2 H2 120.7 .
C23 C20 C19 120.2(3) .
C23 C20 H20 119.9 .
C19 C20 H20 119.9 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu N2 1.924(3) .
Cu O1 1.927(2) .
Cu N3 2.044(3) .
Cu N1 2.058(3) .
Cu O4 2.227(2) 4_565
C17 C18 1.387(4) .
C17 C21 1.393(4) .
C17 C16 1.510(4) .
O2 C16 1.224(3) .
O5 C8 1.312(4) .
O5 H5 0.92(5) .
N2 C10 1.341(4) .
N2 C6 1.342(4) .
N3 C15 1.345(4) .
N3 C11 1.356(4) .
O3 C22 1.256(4) .
O1 C16 1.280(4) .
N1 C1 1.338(4) .
N1 C5 1.345(4) .
C10 C9 1.376(4) .
C10 C11 1.481(4) .
C18 C19 1.374(4) .
C18 H18 0.9300 .
C21 C23 1.392(4) .
C21 C22 1.506(4) .
O4 C22 1.229(4) .
O4 Cu 2.227(2) 4_566
C6 C7 1.374(4) .
C6 C5 1.482(4) .
O6W H6A 0.840(19) .
O6W H6B 0.842(18) .
C8 C7 1.396(5) .
C8 C9 1.402(4) .
C9 H9 0.9300 .
C23 C20 1.365(5) .
C23 H23 0.9300 .
C7 H7 0.9300 .
C3 C2 1.369(5) .
C3 C4 1.381(5) .
C3 H3 0.9300 .
C5 C4 1.388(4) .
C11 C12 1.373(4) .
C4 H4 0.9300 .
C12 C13 1.382(5) .
C12 H12 0.9300 .
C15 C14 1.362(5) .
C15 H15 0.9300 .
C14 C13 1.374(5) .
C14 H14 0.9300 .
C13 H13 0.9300 .
C19 C20 1.382(5) .
C19 H19 0.9300 .
C1 C2 1.376(5) .
C1 H1 0.9300 .
C2 H2 0.9300 .
C20 H20 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5 O3 0.92(5) 1.53(5) 2.453(3) 177(5) 3_665
O6W H6A O2 0.840(19) 2.065(19) 2.897(4) 171(5) 4_566
O6W H6B O1 0.842(18) 2.162(19) 2.991(4) 168(4) 1_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
O1 Cu N2 C10 -96.3(7) .
N3 Cu N2 C10 -1.2(2) .
N1 Cu N2 C10 -172.9(2) .
O4 Cu N2 C10 102.9(2) 4_565
O1 Cu N2 C6 80.8(7) .
N3 Cu N2 C6 176.0(2) .
N1 Cu N2 C6 4.2(2) .
O4 Cu N2 C6 -80.0(2) 4_565
N2 Cu N3 C15 -177.9(3) .
O1 Cu N3 C15 -6.9(3) .
N1 Cu N3 C15 -156.4(3) .
O4 Cu N3 C15 82.8(3) 4_565
N2 Cu N3 C11 0.8(2) .
O1 Cu N3 C11 171.8(2) .
N1 Cu N3 C11 22.3(4) .
O4 Cu N3 C11 -98.6(2) 4_565
N2 Cu O1 C16 15.9(8) .
N3 Cu O1 C16 -77.6(2) .
N1 Cu O1 C16 91.0(2) .
O4 Cu O1 C16 177.0(2) 4_565
N2 Cu N1 C1 -178.8(3) .
O1 Cu N1 C1 9.9(3) .
N3 Cu N1 C1 159.6(3) .
O4 Cu N1 C1 -76.3(3) 4_565
N2 Cu N1 C5 -6.9(2) .
O1 Cu N1 C5 -178.2(2) .
N3 Cu N1 C5 -28.6(4) .
O4 Cu N1 C5 95.6(2) 4_565
C6 N2 C10 C9 0.8(4) .
Cu N2 C10 C9 177.9(2) .
C6 N2 C10 C11 -175.8(3) .
Cu N2 C10 C11 1.3(3) .
C21 C17 C18 C19 0.8(5) .
C16 C17 C18 C19 178.3(3) .
C18 C17 C21 C23 -2.0(4) .
C16 C17 C21 C23 -179.5(3) .
C18 C17 C21 C22 179.4(3) .
C16 C17 C21 C22 2.0(5) .
C10 N2 C6 C7 -1.0(4) .
Cu N2 C6 C7 -178.1(2) .
C10 N2 C6 C5 176.1(3) .
Cu N2 C6 C5 -1.0(3) .
N2 C10 C9 C8 -0.8(5) .
C11 C10 C9 C8 175.4(3) .
O5 C8 C9 C10 -179.1(3) .
C7 C8 C9 C10 0.9(5) .
Cu O1 C16 O2 2.2(4) .
Cu O1 C16 C17 -176.76(19) .
C18 C17 C16 O2 -135.4(3) .
C21 C17 C16 O2 42.1(4) .
C18 C17 C16 O1 43.6(4) .
C21 C17 C16 O1 -139.0(3) .
C17 C21 C23 C20 0.9(5) .
C22 C21 C23 C20 179.5(3) .
N2 C6 C7 C8 1.1(5) .
C5 C6 C7 C8 -175.6(3) .
O5 C8 C7 C6 178.9(3) .
C9 C8 C7 C6 -1.0(5) .
Cu O4 C22 O3 39.3(8) 4_566
Cu O4 C22 C21 -139.2(5) 4_566
C23 C21 C22 O4 65.2(4) .
C17 C21 C22 O4 -116.2(4) .
C23 C21 C22 O3 -113.4(3) .
C17 C21 C22 O3 65.1(4) .
C1 N1 C5 C4 0.3(5) .
Cu N1 C5 C4 -172.3(2) .
C1 N1 C5 C6 -179.0(3) .
Cu N1 C5 C6 8.3(3) .
N2 C6 C5 N1 -5.0(4) .
C7 C6 C5 N1 171.9(3) .
N2 C6 C5 C4 175.6(3) .
C7 C6 C5 C4 -7.4(5) .
C15 N3 C11 C12 0.5(4) .
Cu N3 C11 C12 -178.3(2) .
C15 N3 C11 C10 178.5(3) .
Cu N3 C11 C10 -0.3(3) .
N2 C10 C11 N3 -0.6(4) .
C9 C10 C11 N3 -177.0(3) .
N2 C10 C11 C12 177.4(3) .
C9 C10 C11 C12 0.9(5) .
C2 C3 C4 C5 0.7(5) .
N1 C5 C4 C3 -1.1(5) .
C6 C5 C4 C3 178.1(3) .
N3 C11 C12 C13 -0.4(5) .
C10 C11 C12 C13 -178.2(3) .
C11 N3 C15 C14 -0.9(5) .
Cu N3 C15 C14 177.7(2) .
N3 C15 C14 C13 1.2(5) .
C15 C14 C13 C12 -1.0(5) .
C11 C12 C13 C14 0.6(5) .
C17 C18 C19 C20 1.7(5) .
C5 N1 C1 C2 1.0(5) .
Cu N1 C1 C2 172.6(3) .
C4 C3 C2 C1 0.5(5) .
N1 C1 C2 C3 -1.4(5) .
C21 C23 C20 C19 1.6(5) .
C18 C19 C20 C23 -2.9(5) .
