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#$Date: 2021-08-31 11:47:49 +0300 (Tue, 31 Aug 2021) $
#$Revision: 268321 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/44/1564479.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_1564479
loop_
_publ_author_name
'Ejarque, Daniel'
'Sánchez-Férez, Francisco'
'Calvet, Teresa'
'Font-Bardia, Mercè'
'Pons, Josefina'
_publ_section_title
;
 Exploring the reactivity of α-Acetamidocinnamic acid and
 4-Phenylpyridine with Zn(II) and Cd(II)
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119695
_journal_paper_doi               10.1016/j.ica.2020.119695
_journal_volume                  509
_journal_year                    2020
_chemical_formula_moiety         'C22 H24 Cd N2 O8'
_chemical_formula_sum            'C22 H24 Cd N2 O8'
_chemical_formula_weight         556.83
_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'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 98.895(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.7566(10)
_cell_length_b                   5.6126(2)
_cell_length_c                   16.3388(6)
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.80
_cell_volume                     2242.95(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_unetI/netI     0.0141
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32182
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.558
_diffrn_reflns_theta_min         2.801
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    1.025
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7102
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_description       prism
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.208
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.053
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         3408
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0198
_refine_ls_R_factor_gt           0.0178
_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)+(0.0220P)²+2.7579P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0453
_refine_ls_wR_factor_ref         0.0463
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3236
_reflns_number_total             3408
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Compound2.cif
_cod_data_source_block           mo_C20XB2_0m_a
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1564479
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'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_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
Cd1 Cd 0.500000 0.39167(2) 0.750000 0.00942(4) Uani 1 2 d S TU P . .
O1 O 0.58830(3) 0.42322(15) 0.71829(6) 0.01286(15) Uani 1 1 d . U . . .
O2 O 0.53071(3) 0.71326(15) 0.67627(5) 0.01289(15) Uani 1 1 d . U . . .
O3 O 0.57434(4) 0.82842(16) 0.49984(5) 0.01575(17) Uani 1 1 d . . . . .
O4 O 0.47155(4) 0.11424(16) 0.65688(6) 0.01619(18) Uani 1 1 d . . . . .
H4OA H 0.4916(8) -0.003(4) 0.6602(12) 0.024 Uiso 1 1 d . U . . .
H4OB H 0.4600(8) 0.139(3) 0.6101(12) 0.019 Uiso 1 1 d . U . . .
N1 N 0.61006(4) 0.99286(17) 0.62186(6) 0.01054(18) Uani 1 1 d . . . . .
H1N H 0.618602 1.123788 0.650595 0.013 Uiso 1 1 calc R U . . .
C1 C 0.57845(5) 0.6266(2) 0.68606(7) 0.0100(2) Uani 1 1 d . . . . .
C2 C 0.62404(5) 0.7663(2) 0.65883(7) 0.0102(2) Uani 1 1 d . . . . .
C3 C 0.58386(5) 1.0081(2) 0.54325(7) 0.0109(2) Uani 1 1 d . . . . .
C4 C 0.56820(5) 1.2540(2) 0.51185(8) 0.0164(2) Uani 1 1 d . . . . .
H4A H 0.569861 1.262200 0.452374 0.025 Uiso 1 1 calc R U . . .
H4B H 0.593584 1.370545 0.541282 0.025 Uiso 1 1 calc R U . . .
H4C H 0.530930 1.289790 0.521401 0.025 Uiso 1 1 calc R U . . .
C5 C 0.67447(5) 0.6717(2) 0.66934(7) 0.0113(2) Uani 1 1 d . . . . .
H5 H 0.677451 0.524233 0.698212 0.014 Uiso 1 1 calc R U . . .
C6 C 0.72570(5) 0.7538(2) 0.64452(7) 0.0120(2) Uani 1 1 d . . . . .
C7 C 0.73264(5) 0.9653(2) 0.60178(9) 0.0184(2) Uani 1 1 d . . . . .
H7 H 0.702663 1.070833 0.587616 0.022 Uiso 1 1 calc R U . . .
C8 C 0.78321(6) 1.0210(3) 0.58003(9) 0.0213(3) Uani 1 1 d . . . . .
H8 H 0.787523 1.164785 0.551045 0.026 Uiso 1 1 calc R U . . .
C9 C 0.82753(6) 0.8690(2) 0.60018(9) 0.0200(3) Uani 1 1 d . . . . .
H9 H 0.861885 0.908193 0.584664 0.024 Uiso 1 1 calc R U . . .
C10 C 0.82149(5) 0.6604(3) 0.64290(9) 0.0197(3) Uani 1 1 d . . . . .
H10 H 0.851756 0.556422 0.657227 0.024 Uiso 1 1 calc R U . . .
C11 C 0.77109(5) 0.6035(2) 0.66477(8) 0.0158(2) Uani 1 1 d . . . . .
H11 H 0.767232 0.459859 0.694062 0.019 Uiso 1 1 calc R U . . .
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'
Cd Cd -0.8075 1.2024 '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
O4 Cd1 O4 90.64(5) 2_656 .
O4 Cd1 O1 96.33(3) 2_656 2_656
O4 Cd1 O1 89.80(3) . 2_656
O4 Cd1 O1 89.80(3) 2_656 .
O4 Cd1 O1 96.33(3) . .
O1 Cd1 O1 171.28(4) 2_656 .
O4 Cd1 O2 142.66(3) 2_656 .
O4 Cd1 O2 106.28(3) . .
O1 Cd1 O2 116.28(3) 2_656 .
O1 Cd1 O2 56.01(3) . .
O4 Cd1 O2 106.28(3) 2_656 2_656
O4 Cd1 O2 142.66(3) . 2_656
O1 Cd1 O2 56.01(3) 2_656 2_656
O1 Cd1 O2 116.28(3) . 2_656
O2 Cd1 O2 80.23(4) . 2_656
O4 Cd1 C1 116.08(4) 2_656 .
O4 Cd1 C1 104.48(4) . .
O1 Cd1 C1 143.90(3) 2_656 .
O1 Cd1 C1 28.05(3) . .
O2 Cd1 C1 28.06(3) . .
O2 Cd1 C1 97.61(3) 2_656 .
O4 Cd1 C1 104.48(4) 2_656 2_656
O4 Cd1 C1 116.08(4) . 2_656
O1 Cd1 C1 28.05(3) 2_656 2_656
O1 Cd1 C1 143.90(3) . 2_656
O2 Cd1 C1 97.60(3) . 2_656
O2 Cd1 C1 28.06(3) 2_656 2_656
C1 Cd1 C1 121.26(5) . 2_656
C1 O1 Cd1 91.95(7) . .
C1 O2 Cd1 90.56(7) . .
Cd1 O4 H4OA 113.2(14) . .
Cd1 O4 H4OB 124.9(13) . .
H4OA O4 H4OB 109.4(18) . .
C3 N1 C2 120.59(10) . .
C3 N1 H1N 119.7 . .
C2 N1 H1N 119.7 . .
O1 C1 O2 121.05(11) . .
O1 C1 C2 119.39(10) . .
O2 C1 C2 119.56(10) . .
O1 C1 Cd1 60.01(6) . .
O2 C1 Cd1 61.37(6) . .
C2 C1 Cd1 174.40(8) . .
C5 C2 N1 124.48(10) . .
C5 C2 C1 118.91(10) . .
N1 C2 C1 116.61(10) . .
O3 C3 N1 121.09(11) . .
O3 C3 C4 122.54(11) . .
N1 C3 C4 116.36(10) . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C2 C5 C6 131.91(11) . .
C2 C5 H5 114.0 . .
C6 C5 H5 114.0 . .
C7 C6 C11 118.12(11) . .
C7 C6 C5 125.65(11) . .
C11 C6 C5 116.23(11) . .
C8 C7 C6 120.22(12) . .
C8 C7 H7 119.9 . .
C6 C7 H7 119.9 . .
C7 C8 C9 120.76(13) . .
C7 C8 H8 119.6 . .
C9 C8 H8 119.6 . .
C10 C9 C8 119.77(12) . .
C10 C9 H9 120.1 . .
C8 C9 H9 120.1 . .
C9 C10 C11 119.78(12) . .
C9 C10 H10 120.1 . .
C11 C10 H10 120.1 . .
C10 C11 C6 121.36(12) . .
C10 C11 H11 119.3 . .
C6 C11 H11 119.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O4 2.2145(9) 2_656
Cd1 O4 2.2145(9) .
Cd1 O1 2.3300(9) 2_656
Cd1 O1 2.3301(9) .
Cd1 O2 2.3602(8) .
Cd1 O2 2.3603(8) 2_656
Cd1 C1 2.6888(12) .
Cd1 C1 2.6888(11) 2_656
O1 C1 1.2650(14) .
O2 C1 1.2650(14) .
O3 C3 1.2344(15) .
O4 H4OA 0.82(2) .
O4 H4OB 0.79(2) .
N1 C3 1.3490(15) .
N1 C2 1.4270(14) .
N1 H1N 0.8800 .
C1 C2 1.4972(16) .
C2 C5 1.3431(16) .
C3 C4 1.5027(16) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 C6 1.4645(16) .
C5 H5 0.9500 .
C6 C7 1.4010(17) .
C6 C11 1.4032(17) .
C7 C8 1.3887(18) .
C7 H7 0.9500 .
C8 C9 1.3888(19) .
C8 H8 0.9500 .
C9 C10 1.3831(19) .
C9 H9 0.9500 .
C10 C11 1.3871(18) .
C10 H10 0.9500 .
C11 H11 0.9500 .
