#------------------------------------------------------------------------------
#$Date: 2019-11-05 05:42:11 +0200 (Tue, 05 Nov 2019) $
#$Revision: 223276 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/14/7701484.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_7701484
loop_
_publ_author_name
'Mielcarek, Agnieszka'
'Bieńko, Alina'
'Saramak, Paulina'
'Jezierska, Julia'
'Dołęga, Anna'
_publ_section_title
;
 Cu/Zn heterometallic complex with solvent-binding cavity, catalytic
 activity for oxidation of 1-phenylethanol and unusual magnetic properties
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C9DT03304A
_journal_year                    2019
_chemical_formula_moiety         'C26 H22 Cu N4 O4'
_chemical_formula_sum            'C26 H22 Cu N4 O4'
_chemical_formula_weight         518.01
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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
_audit_creation_date             2016-05-15T22:45:12-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2019-03-14 deposited with the CCDC.	2019-11-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.871(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.7340(7)
_cell_length_b                   16.637(2)
_cell_length_c                   10.0554(11)
_cell_measurement_reflns_used    4881
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.41
_cell_measurement_theta_min      3.15
_cell_volume                     1098.2(2)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8175
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        26
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         3.103
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_exptl_absorpt_coefficient_mu    1.038
_exptl_absorpt_correction_T_max  0.9373
_exptl_absorpt_correction_T_min  0.8327
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(HABITUS; Herrendorf, 1997)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_description       needle
_exptl_crystal_F_000             534
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.524
_refine_diff_density_min         -1.12
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         2150
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0712P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.1061
_reflns_Friedel_coverage         0
_reflns_number_gt                1759
_reflns_number_total             2150
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt03304a2.cif
_cod_data_source_block           am_7
_cod_database_code               7701484
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cu1 Cu 0.5 0.5 0.5 0.01452(16) Uani 1 2 d S T P
O1 O 0.4231(3) 0.40813(9) 0.59013(18) 0.0198(4) Uani 1 1 d . . .
O2 O 0.2009(3) 0.30918(10) 0.69470(18) 0.0253(4) Uani 1 1 d . . .
N2 N 1.1718(3) 0.47534(13) 0.3152(2) 0.0238(5) Uani 1 1 d . . .
C10 C 1.0278(3) 0.44649(13) 0.3760(2) 0.0188(5) Uani 1 1 d . . .
H10 H 1.0685 0.4138 0.4522 0.023 Uiso 1 1 calc R . .
N1 N 0.6820(3) 0.42997(11) 0.4045(2) 0.0161(4) Uani 1 1 d . . .
C7 C 0.6122(4) 0.21745(13) 0.4825(3) 0.0228(5) Uani 1 1 d . . .
H7 H 0.7011 0.1979 0.4315 0.027 Uiso 1 1 calc R . .
C1 C 0.6937(3) 0.35205(13) 0.4191(2) 0.0178(5) Uani 1 1 d . . .
H1 H 0.7847 0.3261 0.3763 0.021 Uiso 1 1 calc R . .
C4 C 0.3389(4) 0.27513(14) 0.6307(2) 0.0189(5) Uani 1 1 d . . .
C2 C 0.5843(4) 0.30190(13) 0.4925(2) 0.0177(5) Uani 1 1 d . . .
C9 C 0.8220(3) 0.46291(13) 0.3311(2) 0.0174(5) Uani 1 1 d . . .
C12 C 0.9071(4) 0.54070(15) 0.1528(3) 0.0252(5) Uani 1 1 d . . .
H12 H 0.8703 0.572 0.0746 0.03 Uiso 1 1 calc R . .
C3 C 0.4509(3) 0.33217(12) 0.5708(2) 0.0168(5) Uani 1 1 d . . .
C13 C 0.7592(4) 0.51235(14) 0.2187(3) 0.0215(5) Uani 1 1 d . . .
H13 H 0.6228 0.5262 0.1881 0.026 Uiso 1 1 calc R . .
C5 C 0.3712(4) 0.19360(14) 0.6215(3) 0.0223(5) Uani 1 1 d . . .
H5 H 0.301 0.1575 0.6648 0.027 Uiso 1 1 calc R . .
C11 C 1.1091(4) 0.52156(15) 0.2056(3) 0.0252(6) Uani 1 1 d . . .
H11 H 1.2066 0.5421 0.1623 0.03 Uiso 1 1 calc R . .
C8 C 0.0809(4) 0.25605(15) 0.7550(3) 0.0282(6) Uani 1 1 d . . .
H8A H 0.0052 0.2209 0.6863 0.042 Uiso 1 1 calc GR . .
H8B H -0.0117 0.2866 0.795 0.042 Uiso 1 1 calc GR . .
H8C H 0.1682 0.2247 0.8243 0.042 Uiso 1 1 calc GR . .
C6 C 0.5097(4) 0.16507(13) 0.5470(3) 0.0247(5) Uani 1 1 d . . .
H6 H 0.5316 0.1101 0.5415 0.03 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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -37 8 0.044
1 27 -6 0.037
-12 -16 6 0.115
-10 24 -3 0.102
20 -11 -2 0.168
-1 14 24 0.041
1 -14 -24 0.049
-10 6 6 0.126
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 O1 180.00(16) . 3_666
O1 Cu1 N1 91.19(7) 3_666 3_666
O1 Cu1 N1 88.81(7) . 3_666
O1 Cu1 N1 91.19(7) . .
O1 Cu1 N1 88.81(7) 3_666 .
N1 Cu1 N1 180 . 3_666
C3 O1 Cu1 130.23(15) . .
C4 O2 C8 117.01(19) . .
C11 N2 C10 117.0(2) . .
N2 C10 H10 118.3 . .
N2 C10 C9 123.5(2) . .
C9 C10 H10 118.3 . .
C1 N1 Cu1 122.17(16) . .
C1 N1 C9 114.13(19) . .
C9 N1 Cu1 123.31(14) . .
C2 C7 H7 119.7 . .
C6 C7 H7 119.7 . .
C6 C7 C2 120.6(2) . .
N1 C1 H1 116 . .
N1 C1 C2 128.0(2) . .
C2 C1 H1 116 . .
O2 C4 C3 113.7(2) . .
O2 C4 C5 125.0(2) . .
C5 C4 C3 121.3(2) . .
C1 C2 C7 116.7(2) . .
C3 C2 C7 120.1(2) . .
C3 C2 C1 123.2(2) . .
C10 C9 N1 118.9(2) . .
C10 C9 C13 119.0(2) . .
C13 C9 N1 122.1(2) . .
C13 C12 H12 120.5 . .
C11 C12 H12 120.5 . .
C11 C12 C13 119.0(2) . .
O1 C3 C4 118.5(2) . .
O1 C3 C2 124.1(2) . .
C2 C3 C4 117.4(2) . .
C9 C13 C12 117.9(2) . .
C9 C13 H13 121.1 . .
C12 C13 H13 121.1 . .
C4 C5 H5 119.9 . .
C4 C5 C6 120.1(2) . .
C6 C5 H5 119.9 . .
N2 C11 C12 123.6(2) . .
N2 C11 H11 118.2 . .
C12 C11 H11 118.2 . .
O2 C8 H8A 109.5 . .
O2 C8 H8B 109.5 . .
O2 C8 H8C 109.5 . .
H8A C8 H8B 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C6 C5 120.4(2) . .
C7 C6 H6 119.8 . .
C5 C6 H6 119.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.9064(16) .
Cu1 O1 1.9065(16) 3_666
Cu1 N1 2.0753(19) .
Cu1 N1 2.0753(19) 3_666
O1 C3 1.298(3) .
O2 C4 1.366(3) .
O2 C8 1.421(3) .
N2 C10 1.345(3) .
N2 C11 1.333(4) .
C10 H10 0.93 .
C10 C9 1.386(3) .
N1 C1 1.305(3) .
N1 C9 1.430(3) .
C7 H7 0.93 .
C7 C2 1.424(3) .
C7 C6 1.362(4) .
C1 H1 0.93 .
C1 C2 1.423(3) .
C4 C3 1.426(3) .
C4 C5 1.380(3) .
C2 C3 1.413(3) .
C9 C13 1.386(4) .
C12 H12 0.93 .
C12 C13 1.395(3) .
C12 C11 1.383(4) .
C13 H13 0.93 .
C5 H5 0.93 .
C5 C6 1.403(4) .
C11 H11 0.93 .
C8 H8A 0.96 .
C8 H8B 0.96 .
C8 H8C 0.96 .
C6 H6 0.93 .
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
Cu1 O1 C3 C4 -166.01(16)
Cu1 O1 C3 C2 13.3(3)
Cu1 N1 C1 C2 3.3(3)
Cu1 N1 C9 C10 118.2(2)
Cu1 N1 C9 C13 -60.1(3)
O2 C4 C3 O1 4.7(3)
O2 C4 C3 C2 -174.7(2)
O2 C4 C5 C6 176.6(2)
N2 C10 C9 N1 -179.2(2)
N2 C10 C9 C13 -0.8(4)
C10 N2 C11 C12 0.0(4)
C10 C9 C13 C12 2.5(3)
N1 C1 C2 C7 174.6(2)
N1 C1 C2 C3 -4.5(4)
N1 C9 C13 C12 -179.2(2)
C7 C2 C3 O1 177.0(2)
C7 C2 C3 C4 -3.7(3)
C1 N1 C9 C10 -54.8(3)
C1 N1 C9 C13 126.9(2)
C1 C2 C3 O1 -4.0(4)
C1 C2 C3 C4 175.3(2)
C4 C5 C6 C7 -0.4(4)
C2 C7 C6 C5 1.6(4)
C9 N1 C1 C2 176.4(2)
C3 C4 C5 C6 -2.9(4)
C13 C12 C11 N2 1.8(4)
C5 C4 C3 O1 -175.7(2)
C5 C4 C3 C2 4.9(3)
C11 N2 C10 C9 -0.5(4)
C11 C12 C13 C9 -2.9(4)
C8 O2 C4 C3 179.0(2)
C8 O2 C4 C5 -0.6(4)
C6 C7 C2 C1 -178.5(2)
C6 C7 C2 C3 0.6(4)
