#------------------------------------------------------------------------------
#$Date: 2025-08-19 01:52:38 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301791 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/61/2006101.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2006101
loop_
_publ_author_name
'Chen, Wei'
'Lim, Meng-chay'
_publ_section_title
;
 Two Isomeric Bis(n-propionamidoalaninato)copper(II) Hydrate
 Complexes, [Cu(C₆H₁₁N₂O₃)₂].H₂O
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              539
_journal_page_last               543
_journal_paper_doi               10.1107/S0108270196015417
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Cu(C~6~H~11~N~2~O~3~)~2~] , H~2~O'
_chemical_formula_moiety         '[Cu(C~6~H~11~N~2~O~3~)~2~] , H~2~O'
_chemical_formula_sum            'C12 H24 Cu N4 O7'
_chemical_formula_weight         399.89
_chemical_name_systematic
;
 bis(N-propionamido-α-alaninato)copper(II) hydrate
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 119.52(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.357(3)
_cell_length_b                   5.7887(4)
_cell_length_c                   17.728(3)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      4
_cell_volume                     1639.3(5)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1988)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) in SHELXTL/PC (Sheldrick,1990b)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      300(2)
_diffrn_measurement_device       CAD-4
_diffrn_measurement_method       'ω-2θ scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            1554
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.32
_diffrn_standards_decay_%        None
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.376
_exptl_absorpt_correction_T_max  0.814
_exptl_absorpt_correction_T_min  0.734
_exptl_absorpt_correction_type   '\y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not done'
_exptl_crystal_description       'Rectangular plates'
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.284
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.113
_refine_ls_goodness_of_fit_obs   1.107
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         1554
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_restrained_S_obs      1.107
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_obs          .0338
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0342P)²+1.6600P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0776
_refine_ls_wR_factor_obs         .0730
_reflns_number_observed          1413
_reflns_number_total             1554
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            de1046.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'Not done' was changed to '?' -
the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0342P)^2^+1.6600P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0342P)^2^+1.6600P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1639.3(4)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2006101
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Cu .24685(3) .0012 .76316(4) .0249(2) Uani d . 1 . Cu
O1 .3517(2) .3132(8) .7679(2) .0370(10) Uani d . 1 . O
O2 .1681(2) .0885(7) .6460(2) .0310(10) Uani d . 1 . O
O3 .1194(2) -.0190(10) .5096(2) .0410(10) Uani d . 1 . O
O4 .1305(2) -.3495(8) .7441(2) .0390(10) Uani d . 1 . O
O5 .3317(2) -.0721(7) .8793(2) .0290(10) Uani d . 1 . O
O6 .3732(2) -.0010(10) 1.0177(2) .0413(9) Uani d . 1 . O
N1 .2922(2) -.2098(8) .7063(3) .0240(10) Uani d . 1 . N
N2 .4819(3) .2860(10) .8821(3) .0430(10) Uani d . 1 . N
N3 .1911(2) .1745(8) .8198(3) .0220(10) Uani d . 1 . N
N4 .0110(3) -.3040(10) .6187(3) .0440(10) Uani d . 1 . N
C1 .3585(3) -.1050(10) .6920(4) .0320(10) Uani d . 1 . C
C2 .4323(3) -.020(2) .7768(3) .0360(10) Uani d . 1 . C
C3 .4186(3) .2060(10) .8087(4) .0310(10) Uani d . 1 . C
C4 .2157(3) -.2730(10) .6235(3) .0300(10) Uani d . 1 . C
C5 .1644(3) -.0520(10) .5885(3) .027(2) Uani d . 1 . C
C6 .2303(4) -.4020(10) .5575(4) .041(2) Uani d . 1 . C
C7 .1179(3) .0570(10) .8172(3) .028(2) Uani d . 1 . C
C8 .0508(3) -.008(2) .7264(3) .0290(10) Uani d . 1 . C
C9 .0675(3) -.2350(10) .6966(3) .0280(10) Uani d . 1 . C
C10 .2576(3) .2130(10) .9123(3) .0270(10) Uani d . 1 . C
C11 .3258(3) .0290(10) .9398(3) .0290(10) Uani d . 1 . C
C12 .2953(3) .4500(10) .9223(3) .033(2) Uani d . 1 . C
OW .0000 -.6770(10) .5000 .049(2) Uani d S 1 . O
OW' .5000 .6780(10) 1.0000 .055(2) Uani d S 1 . O
H1A .3094 -.3500 .7312 .050 Uiso d . 1 . H
H1B .3890 -.1834 .6658 .050 Uiso d . 1 . H
H1C .3387 .0132 .6524 .050 Uiso d . 1 . H
H2A .5293 .1941 .9132 .050 Uiso d . 1 . H
H2B .4689 .4034 .9103 .050 Uiso d . 1 . H
H2C .4489 -.1234 .8247 .050 Uiso d . 1 . H
H2D .4788 .0038 .7633 .050 Uiso d . 1 . H
H3 .1784 .3366 .7900 .050 Uiso d . 1 . H
H4A -.0415 -.2108 .5911 .050 Uiso d . 1 . H
H4B .0096 -.4318 .5842 .050 Uiso d . 1 . H
H4C .1793 -.3433 .6401 .050 Uiso d . 1 . H
H6A .1800 -.4990 .5112 .050 Uiso d . 1 . H
H6B .2684 -.5264 .5807 .050 Uiso d . 1 . H
H6C .2593 -.2941 .5288 .050 Uiso d . 1 . H
H7A .1388 -.0635 .8606 .050 Uiso d . 1 . H
H7B .0986 .1786 .8430 .050 Uiso d . 1 . H
H8A .0387 .0988 .6885 .050 Uiso d . 1 . H
H8B -.0018 .0003 .7224 .050 Uiso d . 1 . H
H10 .2186 .1686 .9494 .050 Uiso d . 1 . H
H12A .3200 .5051 .8864 .050 Uiso d . 1 . H
H12B .3382 .4861 .9843 .050 Uiso d . 1 . H
H12C .2400 .5449 .9011 .050 Uiso d . 1 . H
H .0507 -.7586 .4988 .050 Uiso d . 1 . H
H' .5408 .7686 1.0098 .050 Uiso d . 1 . H
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_publ_flag
O5 Cu O2 175.6(2) y
O5 Cu N1 95.0(2) y
O2 Cu N1 84.0(2) y
O5 Cu N3 85.3(2) y
O2 Cu N3 96.4(2) y
N1 Cu N3 171.8(2) y
O5 Cu O1 85.58(14) y
O2 Cu O1 90.16(15) y
N1 Cu O1 87.5(2) y
N3 Cu O1 100.8(2) y
O5 Cu O4 97.73(14) y
O2 Cu O4 86.47(15) y
N1 Cu O4 88.8(2) y
N3 Cu O4 83.0(2) y
O1 Cu O4 175.20(12) y
C3 O1 Cu 100.1(4) y
C5 O2 Cu 114.1(4) y
C9 O4 Cu 95.4(4) y
C11 O5 Cu 116.2(3) y
C1 N1 C4 112.5(4) y
C1 N1 Cu 114.4(4) y
C4 N1 Cu 102.8(3) y
C7 N3 C10 109.7(4) y
C7 N3 Cu 115.4(3) y
C10 N3 Cu 106.2(3) y
N1 C1 C2 111.5(4) y
C3 C2 C1 115.0(5) y
O1 C3 N2 122.3(6) y
O1 C3 C2 121.3(5) y
N2 C3 C2 116.5(5) y
N1 C4 C6 116.2(5) y
N1 C4 C5 106.7(5) y
C6 C4 C5 114.1(5) y
O3 C5 O2 123.0(6) y
O3 C5 C4 121.5(6) y
O2 C5 C4 115.4(4) y
N3 C7 C8 113.2(4) y
C9 C8 C7 112.9(5) y
O4 C9 N4 122.5(6) y
O4 C9 C8 121.0(5) y
N4 C9 C8 116.5(5) y
N3 C10 C12 110.1(5) y
N3 C10 C11 110.0(5) y
C12 C10 C11 109.8(4) y
O6 C11 O5 125.0(6) y
O6 C11 C10 118.2(6) y
O5 C11 C10 116.7(4) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu O5 . 1.920(4) y
Cu O2 . 1.923(4) y
Cu N1 . 2.006(4) y
Cu N3 . 2.019(4) y
Cu O1 . 2.610(4) y
Cu O4 . 2.843(5) y
O1 C3 . 1.242(7) y
O2 C5 . 1.281(6) y
O3 C5 . 1.239(6) y
O4 C9 . 1.237(6) y
O5 C11 . 1.272(7) y
O6 C11 . 1.230(6) y
N1 C1 . 1.491(7) y
N1 C4 . 1.493(6) y
N2 C3 . 1.328(7) y
N3 C7 . 1.487(7) y
N3 C10 . 1.501(6) y
N4 C9 . 1.317(7) y
C1 C2 . 1.526(8) y
C2 C3 . 1.494(11) y
C4 C6 . 1.519(8) y
C4 C5 . 1.525(8) y
C7 C8 . 1.514(7) y
C8 C9 . 1.503(10) y
C10 C12 . 1.507(8) y
C10 C11 . 1.528(8) y
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
O5 Cu O1 C3 38.4(4)
O2 Cu O1 C3 -140.7(4)
N1 Cu O1 C3 -56.7(4)
N3 Cu O1 C3 122.8(4)
O4 Cu O1 C3 -95.2(16)
O5 Cu O2 C5 92.(3)
N1 Cu O2 C5 16.1(4)
N3 Cu O2 C5 -155.6(4)
O1 Cu O2 C5 103.6(4)
O4 Cu O2 C5 -73.0(4)
O5 Cu O4 C9 147.1(3)
O2 Cu O4 C9 -34.1(3)
N1 Cu O4 C9 -118.1(4)
N3 Cu O4 C9 62.8(3)
O1 Cu O4 C9 -79.6(17)
O2 Cu O5 C11 105.(2)
N1 Cu O5 C11 -179.4(4)
N3 Cu O5 C11 -7.7(4)
O1 Cu O5 C11 93.5(4)
O4 Cu O5 C11 -90.0(4)
O5 Cu N1 C1 -86.1(3)
O2 Cu N1 C1 89.7(3)
N3 Cu N1 C1 -177.5(11)
O1 Cu N1 C1 -0.8(3)
O4 Cu N1 C1 176.2(3)
O5 Cu N1 C4 151.6(3)
O2 Cu N1 C4 -32.6(3)
N3 Cu N1 C4 60.2(13)
O1 Cu N1 C4 -123.1(3)
O4 Cu N1 C4 53.9(3)
O5 Cu N3 C7 -103.5(3)
O2 Cu N3 C7 80.5(4)
N1 Cu N3 C7 -11.4(14)
O1 Cu N3 C7 171.9(3)
O4 Cu N3 C7 -5.1(3)
O5 Cu N3 C10 18.3(3)
O2 Cu N3 C10 -157.7(3)
N1 Cu N3 C10 110.4(12)
O1 Cu N3 C10 -66.3(3)
O4 Cu N3 C10 116.7(3)
C4 N1 C1 C2 174.3(6)
Cu N1 C1 C2 57.4(6)
N1 C1 C2 C3 -78.6(7)
Cu O1 C3 N2 -123.0(5)
Cu O1 C3 C2 57.7(6)
C1 C2 C3 O1 -0.2(8)
C1 C2 C3 N2 -179.5(5)
C1 N1 C4 C6 46.8(7)
Cu N1 C4 C6 170.4(4)
C1 N1 C4 C5 -81.7(5)
Cu N1 C4 C5 41.9(4)
Cu O2 C5 O3 -177.4(4)
Cu O2 C5 C4 6.0(6)
N1 C4 C5 O3 149.5(5)
C6 C4 C5 O3 19.8(8)
N1 C4 C5 O2 -33.9(6)
C6 C4 C5 O2 -163.6(5)
C10 N3 C7 C8 -175.0(5)
Cu N3 C7 C8 -55.1(6)
N3 C7 C8 C9 84.6(6)
Cu O4 C9 N4 122.4(5)
Cu O4 C9 C8 -58.7(5)
C7 C8 C9 O4 -0.1(7)
C7 C8 C9 N4 178.8(5)
C7 N3 C10 C12 -138.4(4)
Cu N3 C10 C12 96.3(4)
C7 N3 C10 C11 100.6(5)
Cu N3 C10 C11 -24.8(5)
Cu O5 C11 O6 178.0(5)
Cu O5 C11 C10 -5.8(7)
N3 C10 C11 O6 -162.1(5)
C12 C10 C11 O6 76.7(7)
N3 C10 C11 O5 21.5(7)
C12 C10 C11 O5 -99.7(6)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139055476
