#------------------------------------------------------------------------------
#$Date: 2022-03-08 12:21:44 +0200 (Tue, 08 Mar 2022) $
#$Revision: 273530 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/46/8104687.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_8104687
loop_
_publ_author_name
'Yang, Yuanyuan'
'Jin, Li'
'Zuo, Zhenyu'
'Yanhui, Chen'
'Fang, Chen'
_publ_section_title
;
 The crystal structure of acetato-κ1
 O-{(2-(2-(2-aminophenoxy)ethoxy)phenyl)(4-oxo-4-phenylbut-2-en-2-yl)amido-κ2
 N,N′,O}copper(II), C26H26CuN2O5
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              709
_journal_page_last               711
_journal_paper_doi               10.1515/ncrs-2021-0048
_journal_volume                  236
_journal_year                    2021
_chemical_formula_moiety         'C26 H26 Cu N2 O5'
_chemical_formula_sum            'C26 H26 Cu N2 O5'
_chemical_formula_weight         510.03
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90.111(2)
_cell_angle_beta                 106.017(2)
_cell_angle_gamma                100.180(2)
_cell_formula_units_Z            2
_cell_length_a                   8.8090(5)
_cell_length_b                   11.4984(6)
_cell_length_c                   12.3941(7)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.432
_cell_measurement_theta_min      2.543
_cell_volume                     1185.95(11)
_computing_cell_refinement       'SAINT (Brucker, 2012)[2]'
_computing_data_collection       'APEX2 (Brucker, 2012)[2]'
_computing_data_reduction        'SAINT (Brucker, 2012)[2]'
_computing_molecular_graphics    'Diamond 4.0[4]'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)[1]'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)[3]'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12593
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.712
_exptl_absorpt_coefficient_mu    0.961
_exptl_absorpt_correction_T_max  0.9799
_exptl_absorpt_correction_T_min  0.9782
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             530
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4121
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0491P)²+0.4302P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0869
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3696
_reflns_number_total             4121
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2021-0048_suppl.cif
_cod_data_source_block           p
_cod_database_code               8104687
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.831
_shelx_estimated_absorpt_t_min   0.802
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B), N2(H2A,H2B)
2.b Me refined with riding coordinates:
 C10(H10A,H10B,H10C), C26(H26A,H26B,H26C)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C12(H12), C13(H13), C14(H14),
 C15(H15), C20(H20), C21(H21), C22(H22), C23(H23)
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3724(3) 0.27677(19) -0.26402(17) 0.0288(5) Uani 1 1 d . . . . .
C2 C 0.4435(3) 0.2239(2) -0.3336(2) 0.0408(6) Uani 1 1 d . . . . .
H2 H 0.5469 0.2086 -0.3045 0.049 Uiso 1 1 calc R . . . .
C3 C 0.3623(3) 0.1934(3) -0.4459(2) 0.0517(7) Uani 1 1 d . . . . .
H3 H 0.4104 0.1567 -0.4910 0.062 Uiso 1 1 calc R . . . .
C4 C 0.2100(3) 0.2178(3) -0.4904(2) 0.0515(7) Uani 1 1 d . . . . .
H4 H 0.1554 0.1978 -0.5656 0.062 Uiso 1 1 calc R . . . .
C5 C 0.1401(3) 0.2717(3) -0.4232(2) 0.0520(7) Uani 1 1 d . . . . .
H5 H 0.0380 0.2890 -0.4534 0.062 Uiso 1 1 calc R . . . .
C6 C 0.2192(3) 0.3008(2) -0.3109(2) 0.0409(6) Uani 1 1 d . . . . .
H6 H 0.1695 0.3367 -0.2663 0.049 Uiso 1 1 calc R . . . .
C7 C 0.4608(3) 0.30131(18) -0.14125(17) 0.0273(5) Uani 1 1 d . . . . .
C8 C 0.3926(3) 0.35165(18) -0.06931(17) 0.0278(5) Uani 1 1 d . . . . .
H8 H 0.3030 0.3851 -0.1017 0.033 Uiso 1 1 calc R . . . .
C9 C 0.4477(3) 0.35678(17) 0.05037(17) 0.0261(5) Uani 1 1 d . . . . .
C10 C 0.3326(3) 0.3918(2) 0.10953(18) 0.0319(5) Uani 1 1 d . . . . .
H10A H 0.2404 0.4103 0.0549 0.048 Uiso 1 1 calc R . . . .
H10B H 0.2990 0.3275 0.1520 0.048 Uiso 1 1 calc R . . . .
H10C H 0.3852 0.4600 0.1594 0.048 Uiso 1 1 calc R . . . .
C11 C 0.6218(3) 0.31172(19) 0.22398(17) 0.0290(5) Uani 1 1 d . . . . .
C12 C 0.6331(3) 0.4002(2) 0.3035(2) 0.0403(6) Uani 1 1 d . . . . .
H12 H 0.6131 0.4742 0.2803 0.048 Uiso 1 1 calc R . . . .
C13 C 0.6736(3) 0.3797(3) 0.4172(2) 0.0483(7) Uani 1 1 d . . . . .
H13 H 0.6802 0.4396 0.4697 0.058 Uiso 1 1 calc R . . . .
C14 C 0.7041(3) 0.2706(3) 0.45208(19) 0.0469(7) Uani 1 1 d . . . . .
H14 H 0.7285 0.2564 0.5282 0.056 Uiso 1 1 calc R . . . .
C15 C 0.6987(3) 0.1818(2) 0.3750(2) 0.0413(6) Uani 1 1 d . . . . .
H15 H 0.7222 0.1089 0.3993 0.050 Uiso 1 1 calc R . . . .
C16 C 0.6579(3) 0.2021(2) 0.26071(17) 0.0306(5) Uani 1 1 d . . . . .
C17 C 0.7410(3) 0.0291(2) 0.2055(2) 0.0422(6) Uani 1 1 d . . . . .
H17A H 0.6937 -0.0294 0.2489 0.051 Uiso 1 1 calc R . . . .
H17B H 0.8500 0.0620 0.2490 0.051 Uiso 1 1 calc R . . . .
C18 C 0.7398(3) -0.0256(2) 0.0951(2) 0.0398(6) Uani 1 1 d . . . . .
H18A H 0.7969 -0.0914 0.1069 0.048 Uiso 1 1 calc R . . . .
H18B H 0.6306 -0.0540 0.0495 0.048 Uiso 1 1 calc R . . . .
C19 C 0.8134(3) 0.05116(19) -0.06852(18) 0.0309(5) Uani 1 1 d . . . . .
C20 C 0.7568(3) -0.0542(2) -0.1327(2) 0.0390(6) Uani 1 1 d . . . . .
H20 H 0.7188 -0.1229 -0.1013 0.047 Uiso 1 1 calc R . . . .
C21 C 0.7576(3) -0.0560(2) -0.2444(2) 0.0468(6) Uani 1 1 d . . . . .
H21 H 0.7200 -0.1265 -0.2881 0.056 Uiso 1 1 calc R . . . .
C22 C 0.8129(3) 0.0447(2) -0.2913(2) 0.0464(6) Uani 1 1 d . . . . .
H22 H 0.8128 0.0422 -0.3663 0.056 Uiso 1 1 calc R . . . .
C23 C 0.8695(3) 0.1508(2) -0.22662(19) 0.0369(5) Uani 1 1 d . . . . .
H23 H 0.9070 0.2192 -0.2584 0.044 Uiso 1 1 calc R . . . .
C24 C 0.8698(2) 0.15418(19) -0.11510(18) 0.0286(5) Uani 1 1 d . . . . .
C25 C 0.9836(2) 0.44472(19) 0.19143(17) 0.0279(5) Uani 1 1 d . . . . .
C26 C 1.1113(3) 0.4787(3) 0.3018(2) 0.0497(7) Uani 1 1 d . . . . .
H26A H 1.1333 0.4086 0.3403 0.075 Uiso 1 1 calc R . . . .
H26B H 1.2077 0.5207 0.2877 0.075 Uiso 1 1 calc R . . . .
H26C H 1.0741 0.5284 0.3474 0.075 Uiso 1 1 calc R . . . .
N1 N 0.5848(2) 0.32681(15) 0.10547(14) 0.0266(4) Uani 1 1 d . . . . .
N2 N 0.9184(2) 0.26092(15) -0.04383(14) 0.0288(4) Uani 1 1 d . . . . .
H2A H 0.9417 0.3214 -0.0848 0.035 Uiso 1 1 calc R . . . .
H2B H 1.0080 0.2555 0.0094 0.035 Uiso 1 1 calc R . . . .
O1 O 0.59839(18) 0.26859(14) -0.11157(12) 0.0343(4) Uani 1 1 d . . . . .
O2 O 0.64757(19) 0.12037(13) 0.17772(12) 0.0341(4) Uani 1 1 d . . . . .
O3 O 0.8192(2) 0.06715(13) 0.04194(12) 0.0362(4) Uani 1 1 d . . . . .
O4 O 0.92797(18) 0.33458(13) 0.17032(12) 0.0314(3) Uani 1 1 d . . . . .
O5 O 0.93758(19) 0.52259(14) 0.12852(13) 0.0366(4) Uani 1 1 d . . . . .
Cu1 Cu 0.74970(3) 0.29810(2) 0.03286(2) 0.02622(11) Uani 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_1
_geom_angle_site_symmetry_3
C2 C1 C7 119.1(2) . .
C6 C1 C2 118.0(2) . .
C6 C1 C7 122.9(2) . .
C1 C2 H2 119.5 . .
C3 C2 C1 120.9(2) . .
C3 C2 H2 119.5 . .
C2 C3 H3 120.0 . .
C4 C3 C2 120.0(3) . .
C4 C3 H3 120.0 . .
C3 C4 H4 120.2 . .
C5 C4 C3 119.5(2) . .
C5 C4 H4 120.2 . .
C4 C5 H5 119.6 . .
C4 C5 C6 120.8(3) . .
C6 C5 H5 119.6 . .
C1 C6 H6 119.7 . .
C5 C6 C1 120.7(2) . .
C5 C6 H6 119.7 . .
C8 C7 C1 120.69(19) . .
O1 C7 C1 114.38(19) . .
O1 C7 C8 124.90(19) . .
C7 C8 H8 117.2 . .
C7 C8 C9 125.6(2) . .
C9 C8 H8 117.2 . .
C8 C9 C10 115.01(19) . .
N1 C9 C8 122.6(2) . .
N1 C9 C10 122.32(19) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10B 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C12 C11 C16 118.7(2) . .
C12 C11 N1 124.2(2) . .
C16 C11 N1 116.91(19) . .
C11 C12 H12 119.5 . .
C13 C12 C11 120.9(2) . .
C13 C12 H12 119.5 . .
C12 C13 H13 120.1 . .
C14 C13 C12 119.8(2) . .
C14 C13 H13 120.1 . .
C13 C14 H14 119.7 . .
C13 C14 C15 120.6(2) . .
C15 C14 H14 119.7 . .
C14 C15 H15 120.2 . .
C14 C15 C16 119.6(2) . .
C16 C15 H15 120.2 . .
C15 C16 C11 120.2(2) . .
O2 C16 C11 115.40(18) . .
O2 C16 C15 124.4(2) . .
H17A C17 H17B 108.7 . .
C18 C17 H17A 110.6 . .
C18 C17 H17B 110.6 . .
O2 C17 H17A 110.6 . .
O2 C17 H17B 110.6 . .
O2 C17 C18 105.65(19) . .
C17 C18 H18A 110.7 . .
C17 C18 H18B 110.7 . .
H18A C18 H18B 108.8 . .
O3 C18 C17 105.29(18) . .
O3 C18 H18A 110.7 . .
O3 C18 H18B 110.7 . .
C20 C19 C24 120.7(2) . .
O3 C19 C20 125.8(2) . .
O3 C19 C24 113.44(18) . .
C19 C20 H20 120.5 . .
C19 C20 C21 119.0(2) . .
C21 C20 H20 120.5 . .
C20 C21 H21 119.5 . .
C22 C21 C20 120.9(2) . .
C22 C21 H21 119.5 . .
C21 C22 H22 120.0 . .
C21 C22 C23 120.0(2) . .
C23 C22 H22 120.0 . .
C22 C23 H23 120.1 . .
C24 C23 C22 119.8(2) . .
C24 C23 H23 120.1 . .
C19 C24 N2 116.89(19) . .
C23 C24 C19 119.5(2) . .
C23 C24 N2 123.5(2) . .
O4 C25 C26 116.2(2) . .
O5 C25 C26 119.8(2) . .
O5 C25 O4 124.00(19) . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26B 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C9 N1 C11 120.71(18) . .
C9 N1 Cu1 123.46(14) . .
C11 N1 Cu1 115.83(14) . .
C24 N2 H2A 108.5 . .
C24 N2 H2B 108.5 . .
C24 N2 Cu1 115.08(13) . .
H2A N2 H2B 107.5 . .
Cu1 N2 H2A 108.5 . .
Cu1 N2 H2B 108.5 . .
C7 O1 Cu1 125.67(14) . .
C16 O2 C17 118.02(17) . .
C19 O3 C18 119.36(17) . .
C25 O4 Cu1 113.92(13) . .
N1 Cu1 N2 177.72(7) . .
O1 Cu1 N1 92.76(7) . .
O1 Cu1 N2 86.56(7) . .
O1 Cu1 O4 172.04(7) . .
O4 Cu1 N1 94.47(7) . .
O4 Cu1 N2 86.34(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.392(3) .
C1 C6 1.391(3) .
C1 C7 1.506(3) .
C2 H2 0.9300 .
C2 C3 1.390(3) .
C3 H3 0.9300 .
C3 C4 1.381(4) .
C4 H4 0.9300 .
C4 C5 1.369(4) .
C5 H5 0.9300 .
C5 C6 1.384(3) .
C6 H6 0.9300 .
C7 C8 1.381(3) .
C7 O1 1.289(3) .
C8 H8 0.9300 .
C8 C9 1.425(3) .
C9 C10 1.511(3) .
C9 N1 1.318(3) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 C12 1.387(3) .
C11 C16 1.400(3) .
C11 N1 1.432(3) .
C12 H12 0.9300 .
C12 C13 1.386(3) .
C13 H13 0.9300 .
C13 C14 1.375(4) .
C14 H14 0.9300 .
C14 C15 1.383(4) .
C15 H15 0.9300 .
C15 C16 1.393(3) .
C16 O2 1.366(3) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C17 C18 1.502(3) .
C17 O2 1.431(3) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C18 O3 1.433(3) .
C19 C20 1.383(3) .
C19 C24 1.392(3) .
C19 O3 1.367(3) .
C20 H20 0.9300 .
C20 C21 1.387(4) .
C21 H21 0.9300 .
C21 C22 1.369(4) .
C22 H22 0.9300 .
C22 C23 1.393(3) .
C23 H23 0.9300 .
C23 C24 1.382(3) .
C24 N2 1.439(3) .
C25 C26 1.511(3) .
C25 O4 1.273(3) .
C25 O5 1.237(3) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
N1 Cu1 1.9792(18) .
N2 H2A 0.8900 .
N2 H2B 0.8900 .
N2 Cu1 2.0731(18) .
O1 Cu1 1.9019(14) .
O4 Cu1 1.9577(14) .
