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#$Date: 2025-08-23 02:36:08 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301880 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/19/8101982.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_8101982
loop_
_publ_author_name
'Deng, Q.'
'Jiang, W.-J.'
'Peng, Z.-S.'
'Long, Y.-F.'
'Cai, T.-J.'
_publ_section_title
;
Crystal structure of aquabis(acrylato-O,O')-(1,10-phenanthroline-N,
N')zinc(II) hydrate, Zn(C₃H₃O₂)₂(H₂O)(C₁₂H₁₀N₂) · 
H₂O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              287
_journal_page_last               288
_journal_volume                  221
_journal_year                    2006
_chemical_formula_structural     '[Zn(C3H3O2)2(H2O)(C12H10N2)2] &#x00B7; H2O'
_chemical_formula_sum            'C18 H18 N2 O6 Zn'
_chemical_formula_weight         423.71
_chemical_name_systematic
; 
aqua-bis(acrylato-O,O')-bis(1,10-phenanthroline-N,N')zinc(II) hydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.144(4)
_cell_angle_beta                 99.428(4)
_cell_angle_gamma                111.743(3)
_cell_formula_units_Z            2
_cell_length_a                   9.2816(7)
_cell_length_b                   10.5205(8)
_cell_length_c                   11.0378(7)
_cell_measurement_reflns_used    8500
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      1.05
_cell_volume                     937.53(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.40
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART APEX CCD II'
_diffrn_measurement_method       omega
_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  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11876
_diffrn_reflns_theta_full        28.39
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        negligible
_diffrn_standards_interval_count none
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.347
_exptl_absorpt_correction_T_max  0.650
_exptl_absorpt_correction_T_min  0.551
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4634
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0428P)²+0.1695P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0800
_reflns_number_gt                4051
_reflns_number_total             4634
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1793.cff
_cod_data_source_block           '[Zn(C12H10N2)(H2O)(C3H3O2)2].H2O'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8101982
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.54492(2) 0.77682(2) 0.711642(17) 0.04409(8) Uani 1 2 i d . . .
O1 O 0.44230(18) 0.59823(15) 0.75185(13) 0.0623(3) Uani 1 2 i d . . .
O5 O 0.70330(17) 0.90433(16) 0.89145(13) 0.0641(4) Uani 1 2 i d . . .
H5B H 0.7867 0.8809 0.8887 0.101 Uiso 1 2 i d . . .
H5A H 0.7454 1.0012 0.9205 0.077 Uiso 1 2 i d . . .
O1W O 0.84375(17) 1.19417(16) 0.99303(12) 0.0618(3) Uani 1 2 i d . . .
H2W H 0.9248 1.2001 1.0541 0.073 Uiso 1 2 i d . . .
H1W H 0.7808 1.2250 1.0339 0.105 Uiso 1 2 i d . . .
O3 O 0.72381(15) 0.73538(15) 0.64913(12) 0.0547(3) Uani 1 2 i d . . .
O4 O 0.8989(2) 0.7858(2) 0.83596(15) 0.0803(5) Uani 1 2 i d . . .
O2 O 0.3207(3) 0.6990(2) 0.8662(2) 0.1030(7) Uani 1 2 i d . . .
N2 N 0.43274(16) 0.72811(15) 0.51030(13) 0.0430(3) Uani 1 2 i d . . .
N1 N 0.43290(17) 0.92196(15) 0.71462(13) 0.0452(3) Uani 1 2 i d . . .
C1 C 0.4291(2) 1.0138(2) 0.81726(18) 0.0563(4) Uani 1 2 i d . . .
H1A H 0.4845 1.0213 0.8987 0.068 Uiso 1 2 i calc R . .
C8 C 0.2746(2) 0.6892(2) 0.25879(17) 0.0569(4) Uani 1 2 i d . . .
H8A H 0.2219 0.6752 0.1743 0.068 Uiso 1 2 i calc R . .
C3 C 0.2672(2) 1.0918(2) 0.6899(2) 0.0586(4) Uani 1 2 i d . . .
H3A H 0.2129 1.1496 0.6826 0.070 Uiso 1 2 i calc R . .
C14 C 0.2964(4) 0.4683(3) 0.8696(3) 0.0893(8) Uani 1 2 i d . . .
H14A H 0.3484 0.4081 0.8557 0.107 Uiso 1 2 i calc R . .
C2 C 0.3462(3) 1.0998(2) 0.8091(2) 0.0624(5) Uani 1 2 i d . . .
H2A H 0.3449 1.1615 0.8837 0.075 Uiso 1 2 i calc R . .
C17 C 0.9537(2) 0.6915(3) 0.6423(2) 0.0662(5) Uani 1 2 i d . . .
H17A H 1.0491 0.6957 0.6894 0.079 Uiso 1 2 i calc R . .
C18 C 0.9160(3) 0.6425(3) 0.5173(3) 0.0791(7) Uani 1 2 i d . . .
H18A H 0.8213 0.6373 0.4680 0.095 Uiso 1 2 i calc R . .
H18B H 0.9835 0.6126 0.4769 0.095 Uiso 1 2 i calc R . .
C11 C 0.35214(18) 0.80821(17) 0.48679(15) 0.0399(3) Uani 1 2 i d . . .
C12 C 0.35181(18) 0.91185(17) 0.59656(15) 0.0400(3) Uani 1 2 i d . . .
C4 C 0.2680(2) 0.99658(18) 0.57878(17) 0.0467(4) Uani 1 2 i d . . .
C16 C 0.8526(2) 0.7416(2) 0.71454(18) 0.0523(4) Uani 1 2 i d . . .
C13 C 0.3529(2) 0.5985(2) 0.82653(17) 0.0529(4) Uani 1 2 i d . . .
C7 C 0.2713(2) 0.79321(19) 0.36198(16) 0.0469(4) Uani 1 2 i d . . .
C10 C 0.4345(2) 0.6314(2) 0.40983(17) 0.0511(4) Uani 1 2 i d . . .
H10A H 0.4907 0.5770 0.4251 0.061 Uiso 1 2 i calc R . .
C9 C 0.3557(2) 0.6084(2) 0.28283(18) 0.0573(4) Uani 1 2 i d . . .
H9A H 0.3582 0.5389 0.2150 0.069 Uiso 1 2 i calc R . .
C6 C 0.1909(2) 0.8849(2) 0.34685(18) 0.0564(4) Uani 1 2 i d . . .
H6A H 0.1392 0.8775 0.2642 0.068 Uiso 1 2 i calc R . .
C5 C 0.1893(2) 0.9808(2) 0.45002(19) 0.0555(4) Uani 1 2 i d . . .
H5C H 0.1360 1.0381 0.4373 0.067 Uiso 1 2 i calc R . .
C15 C 0.1844(4) 0.4327(3) 0.9232(3) 0.1093(11) Uani 1 2 i d . . .
H15B H 0.1290 0.4898 0.9390 0.131 Uiso 1 2 i calc R . .
H15C H 0.1569 0.3493 0.9470 0.131 Uiso 1 2 i 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 0.0000 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'
Zn Zn 0.2839 1.4301 '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
_geom_angle_publ_flag
O1 Zn1 O3 97.83(6) . . ?
O1 Zn1 O5 98.94(6) . . ?
O3 Zn1 O5 90.91(5) . . ?
O1 Zn1 N1 120.25(6) . . ?
O3 Zn1 N1 140.97(5) . . ?
O5 Zn1 N1 91.28(5) . . ?
O1 Zn1 N2 105.26(6) . . ?
O3 Zn1 N2 85.29(5) . . ?
O5 Zn1 N2 155.79(6) . . ?
N1 Zn1 N2 77.16(5) . . ?
C13 O1 Zn1 116.85(13) . . ?
Zn1 O5 H5B 101.6 . . ?
Zn1 O5 H5A 125.0 . . ?
H5B O5 H5A 106.4 . . ?
H2W O1W H1W 107.3 . . ?
C16 O3 Zn1 129.14(12) . . ?
C10 N2 C11 118.16(14) . . ?
C10 N2 Zn1 127.83(11) . . ?
C11 N2 Zn1 114.02(10) . . ?
C1 N1 C12 117.86(15) . . ?
C1 N1 Zn1 127.66(12) . . ?
C12 N1 Zn1 114.42(11) . . ?
N1 C1 C2 123.28(17) . . ?
N1 C1 H1A 118.4 . . ?
C2 C1 H1A 118.4 . . ?
C9 C8 C7 119.74(16) . . ?
C9 C8 H8A 120.1 . . ?
C7 C8 H8A 120.1 . . ?
C2 C3 C4 119.83(17) . . ?
C2 C3 H3A 120.1 . . ?
C4 C3 H3A 120.1 . . ?
C15 C14 C13 125.8(3) . . ?
C15 C14 H14A 117.1 . . ?
C13 C14 H14A 117.1 . . ?
C3 C2 C1 118.90(18) . . ?
C3 C2 H2A 120.5 . . ?
C1 C2 H2A 120.5 . . ?
C18 C17 C16 123.4(2) . . ?
C18 C17 H17A 118.3 . . ?
C16 C17 H17A 118.3 . . ?
C17 C18 H18A 120.0 . . ?
C17 C18 H18B 120.0 . . ?
H18A C18 H18B 120.0 . . ?
N2 C11 C7 122.86(15) . . ?
N2 C11 C12 117.21(13) . . ?
C7 C11 C12 119.93(14) . . ?
N1 C12 C4 122.84(15) . . ?
N1 C12 C11 117.19(13) . . ?
C4 C12 C11 119.96(14) . . ?
C3 C4 C12 117.26(15) . . ?
C3 C4 C5 123.96(16) . . ?
C12 C4 C5 118.79(16) . . ?
O4 C16 O3 123.96(17) . . ?
O4 C16 C17 118.58(17) . . ?
O3 C16 C17 117.46(17) . . ?
O2 C13 O1 123.31(19) . . ?
O2 C13 C14 121.6(2) . . ?
O1 C13 C14 115.00(19) . . ?
C11 C7 C8 117.26(16) . . ?
C11 C7 C6 118.69(16) . . ?
C8 C7 C6 124.04(16) . . ?
N2 C10 C9 122.67(17) . . ?
N2 C10 H10A 118.7 . . ?
C9 C10 H10A 118.7 . . ?
C8 C9 C10 119.31(18) . . ?
C8 C9 H9A 120.3 . . ?
C10 C9 H9A 120.3 . . ?
C5 C6 C7 121.24(16) . . ?
C5 C6 H6A 119.4 . . ?
C7 C6 H6A 119.4 . . ?
C6 C5 C4 121.34(16) . . ?
C6 C5 H5C 119.3 . . ?
C4 C5 H5C 119.3 . . ?
C14 C15 H15B 120.0 . . ?
C14 C15 H15C 120.0 . . ?
H15B C15 H15C 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.9560(14) . ?
Zn1 O3 2.0489(12) . ?
Zn1 O5 2.0668(13) . ?
Zn1 N1 2.1397(14) . ?
Zn1 N2 2.1481(13) . ?
O1 C13 1.262(2) . ?
O5 H5B 0.8984 . ?
O5 H5A 0.8999 . ?
O1W H2W 0.8962 . ?
O1W H1W 0.9004 . ?
O3 C16 1.262(2) . ?
O4 C16 1.256(2) . ?
O2 C13 1.210(2) . ?
N2 C10 1.331(2) . ?
N2 C11 1.357(2) . ?
N1 C1 1.326(2) . ?
N1 C12 1.354(2) . ?
C1 C2 1.396(3) . ?
C1 H1A 0.9300 . ?
C8 C9 1.367(3) . ?
C8 C7 1.402(3) . ?
C8 H8A 0.9300 . ?
C3 C2 1.366(3) . ?
C3 C4 1.400(3) . ?
C3 H3A 0.9300 . ?
C14 C15 1.259(4) . ?
C14 C13 1.491(3) . ?
C14 H14A 0.9300 . ?
C2 H2A 0.9300 . ?
C17 C18 1.294(3) . ?
C17 C16 1.488(3) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C18 H18B 0.9300 . ?
C11 C7 1.400(2) . ?
C11 C12 1.435(2) . ?
C12 C4 1.407(2) . ?
C4 C5 1.430(2) . ?
C7 C6 1.442(2) . ?
C10 C9 1.392(3) . ?
C10 H10A 0.9300 . ?
C9 H9A 0.9300 . ?
C6 C5 1.345(3) . ?
C6 H6A 0.9300 . ?
C5 H5C 0.9300 . ?
C15 H15B 0.9300 . ?
C15 H15C 0.9300 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168344165
