#------------------------------------------------------------------------------
#$Date: 2021-09-29 11:17:01 +0300 (Wed, 29 Sep 2021) $
#$Revision: 269368 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/47/1564751.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_1564751
loop_
_publ_author_name
'Li, Kan'
'Li, Jing-jing'
'Zhao, Ni'
'Di, Bin'
'Ma, Ying'
'Xu, Li-li'
_publ_section_title
;
 Synthesis, crystal structures and properties of five novel coordination
 polymers and application in removing heavy metals from water
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119598
_journal_paper_doi               10.1016/j.ica.2020.119598
_journal_volume                  507
_journal_year                    2020
_chemical_formula_moiety         'C18 H15 N2 O4 Zn, 5(H2 O)'
_chemical_formula_sum            'C18 H25 N2 O9 Zn'
_chemical_formula_weight         478.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_contact_author_name
;
;
_audit_creation_date             2019-01-13
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 109.775(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7277(4)
_cell_length_b                   16.5367(5)
_cell_length_c                   12.4359(5)
_cell_measurement_reflns_used    11072
_cell_measurement_temperature    298.19(10)
_cell_measurement_theta_max      30.4670
_cell_measurement_theta_min      2.0170
_cell_volume                     2076.04(14)
_computing_cell_refinement       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298.19(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.795
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -36.00   9.00   0.50    0.21    --   -3.93 -37.00  76.00   90
  2  ω     -2.00  39.00   0.50    0.21    --    6.28 -99.00  60.00   82
  3  ω    -13.00  40.00   0.50    0.21    --    6.28 -99.00 150.00  106
  4  ω    -12.00  36.00   0.50    0.21    --    6.28 -99.00   0.00   96
  5  ω    -16.00  65.00   0.50    0.21    --   -3.93  37.00-128.00  162
  6  ω    -77.00 -49.00   0.50    0.21    --   -3.93 -37.00  76.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0570573000
_diffrn_orient_matrix_UB_12      0.0181249000
_diffrn_orient_matrix_UB_13      -0.0062990000
_diffrn_orient_matrix_UB_21      -0.0241476000
_diffrn_orient_matrix_UB_22      -0.0090389000
_diffrn_orient_matrix_UB_23      -0.0592347000
_diffrn_orient_matrix_UB_31      -0.0331622000
_diffrn_orient_matrix_UB_32      0.0378067000
_diffrn_orient_matrix_UB_33      -0.0111606000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.795
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21446
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.795
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.098
_diffrn_reflns_theta_min         2.017
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.236
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.14a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_description       needle
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.013
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         5306
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0596P)²+1.4990P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1120
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4220
_reflns_number_total             5306
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-507-119598.cif
_cod_data_source_block           CP1
_cod_database_code               1564751
_shelx_shelxl_version_number     2014/7
_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.
;
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Riding coordinates:
 O5(H5A,H5B), O8(H8C,H8D), O7(H7C,H7D), O9(H9A,H9B), O6(H6C,H6D)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C7(H7A,H7B), C6(H6A,H6B)
2.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C11(H11), C12(H12), C10(H10), C13(H13), C1(H1), C5(H5), C2(H2),
 C4(H4)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.281
_oxdiff_exptl_absorpt_empirical_full_min 0.716
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Zn1 Zn 0.80593(2) 0.73453(2) 0.71895(2) 0.02356(9) Uani 1 1 d . . . . .
O1 O 0.90724(16) 0.67759(9) 0.63342(14) 0.0279(3) Uani 1 1 d . . . . .
O3 O 0.93019(17) 0.67504(9) 0.29887(14) 0.0293(4) Uani 1 1 d . . . . .
O4 O 0.77227(17) 0.66334(11) 0.37489(16) 0.0349(4) Uani 1 1 d . . . . .
O2 O 0.74559(17) 0.58776(10) 0.60057(16) 0.0347(4) Uani 1 1 d . . . . .
N1 N 0.6249(2) 0.76966(11) 0.61194(17) 0.0280(4) Uani 1 1 d . . . . .
N2 N 0.2162(2) 1.15711(11) 0.66222(17) 0.0279(4) Uani 1 1 d . . . . .
O5 O 0.5824(2) 0.53142(13) 0.3259(2) 0.0562(6) Uani 1 1 d . . . . .
H5A H 0.5514 0.5428 0.2522 0.084 Uiso 1 1 d R . . . .
H5B H 0.6229 0.5685 0.3552 0.084 Uiso 1 1 d R . . . .
O8 O 0.6350(2) 0.43695(13) 0.6080(2) 0.0565(6) Uani 1 1 d . . . . .
H8C H 0.5688 0.3979 0.5791 0.085 Uiso 1 1 d R . . . .
H8D H 0.6387 0.4838 0.5864 0.085 Uiso 1 1 d R . . . .
O7 O 1.1440(2) 0.72473(14) 0.5896(2) 0.0533(5) Uani 1 1 d . . . . .
H7C H 1.1129 0.7005 0.6353 0.080 Uiso 1 1 d R . . . .
H7D H 1.1639 0.7680 0.6445 0.080 Uiso 1 1 d R . . . .
O9 O 0.8364(2) 0.35412(15) 0.7651(2) 0.0632(6) Uani 1 1 d . . . . .
H9A H 0.8799 0.3426 0.7214 0.095 Uiso 1 1 d R . . . .
H9B H 0.8562 0.4163 0.7603 0.095 Uiso 1 1 d R . . . .
C16 C 0.9480(2) 0.57054(12) 0.43860(17) 0.0203(4) Uani 1 1 d . . . . .
C14 C 0.8520(2) 0.61009(12) 0.59376(18) 0.0226(4) Uani 1 1 d . . . . .
C17 C 1.0210(2) 0.51622(12) 0.39843(18) 0.0215(4) Uani 1 1 d . . . . .
H17 H 1.0356 0.5273 0.3303 0.026 Uiso 1 1 calc R . . . .
O6 O 0.6372(3) 0.37517(15) 0.3961(2) 0.0665(7) Uani 1 1 d . . . . .
H6C H 0.6653 0.4234 0.4097 0.100 Uiso 1 1 d R . . . .
H6D H 0.7065 0.3470 0.4063 0.100 Uiso 1 1 d R . . . .
C15 C 0.9274(2) 0.55420(12) 0.54213(18) 0.0203(4) Uani 1 1 d . . . . .
C18 C 0.8793(2) 0.64162(12) 0.36729(18) 0.0228(4) Uani 1 1 d . . . . .
C11 C 0.3245(2) 1.11080(15) 0.6864(2) 0.0322(5) Uani 1 1 d . . . . .
H11 H 0.3881 1.1141 0.7589 0.039 Uiso 1 1 calc R . . . .
C12 C 0.1260(3) 1.15207(15) 0.5561(2) 0.0342(5) Uani 1 1 d . . . . .
H12 H 0.0512 1.1848 0.5373 0.041 Uiso 1 1 calc R . . . .
C9 C 0.2524(3) 1.05190(15) 0.4998(2) 0.0339(5) Uani 1 1 d . . . . .
C10 C 0.3456(3) 1.05836(16) 0.6081(2) 0.0350(5) Uani 1 1 d . . . . .
H10 H 0.4224 1.0274 0.6281 0.042 Uiso 1 1 calc R . . . .
C13 C 0.1407(3) 1.10052(16) 0.4750(2) 0.0382(6) Uani 1 1 d . . . . .
H13 H 0.0757 1.0981 0.4031 0.046 Uiso 1 1 calc R . . . .
C3 C 0.3731(3) 0.81565(16) 0.4662(3) 0.0408(6) Uani 1 1 d . . . . .
C1 C 0.5833(3) 0.75292(16) 0.4993(2) 0.0363(6) Uani 1 1 d . . . . .
H1 H 0.6404 0.7253 0.4701 0.044 Uiso 1 1 calc R . . . .
C5 C 0.5404(3) 0.80827(16) 0.6519(2) 0.0374(6) Uani 1 1 d . . . . .
H5 H 0.5665 0.8198 0.7296 0.045 Uiso 1 1 calc R . . . .
C2 C 0.4611(3) 0.77465(17) 0.4259(2) 0.0415(6) Uani 1 1 d . . . . .
H2 H 0.4369 0.7618 0.3488 0.050 Uiso 1 1 calc R . . . .
C4 C 0.4156(3) 0.83179(18) 0.5824(3) 0.0451(7) Uani 1 1 d . . . . .
H4 H 0.3598 0.8586 0.6137 0.054 Uiso 1 1 calc R . . . .
C8 C 0.2683(3) 0.99147(18) 0.4154(3) 0.0486(7) Uani 1 1 d . . . . .
H8A H 0.3607 0.9763 0.4357 0.058 Uiso 1 1 calc R . . . .
H8B H 0.2399 1.0151 0.3396 0.058 Uiso 1 1 calc R . . . .
C7 C 0.1824(3) 0.91449(19) 0.4160(3) 0.0519(8) Uani 1 1 d . . . . .
H7A H 0.1767 0.9079 0.4917 0.062 Uiso 1 1 calc R . . . .
H7B H 0.0934 0.9228 0.3629 0.062 Uiso 1 1 calc R . . . .
C6 C 0.2378(3) 0.8387(2) 0.3839(3) 0.0542(8) Uani 1 1 d . . . . .
H6A H 0.2438 0.8456 0.3084 0.065 Uiso 1 1 calc R . . . .
H6B H 0.1768 0.7946 0.3799 0.065 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 0.0000 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
O1 Zn1 O3 102.89(7) . 4_576
O1 Zn1 N1 110.97(8) . .
O1 Zn1 N2 108.03(7) . 2_646
O3 Zn1 N1 115.76(7) 4_576 .
O3 Zn1 N2 109.15(7) 4_576 2_646
N2 Zn1 N1 109.65(8) 2_646 .
C14 O1 Zn1 110.61(14) . .
C18 O3 Zn1 106.67(14) . 4_575
C1 N1 Zn1 121.93(17) . .
C5 N1 Zn1 120.78(17) . .
C5 N1 C1 117.3(2) . .
C11 N2 Zn1 120.25(17) . 2_656
C11 N2 C12 117.7(2) . .
C12 N2 Zn1 122.00(16) . 2_656
H5A O5 H5B 106.0 . .
H8C O8 H8D 129.5 . .
H7C O7 H7D 85.4 . .
H9A O9 H9B 91.0 . .
C17 C16 C15 119.17(18) . .
C17 C16 C18 121.01(18) . .
C15 C16 C18 119.52(18) . .
O1 C14 C15 116.97(19) . .
O2 C14 O1 123.6(2) . .
O2 C14 C15 119.30(19) . .
C16 C17 H17 119.3 . .
C16 C17 C15 121.43(19) . 3_766
C15 C17 H17 119.3 3_766 .
H6C O6 H6D 104.5 . .
C16 C15 C14 123.10(18) . .
C17 C15 C16 119.39(19) 3_766 .
C17 C15 C14 117.51(18) 3_766 .
O3 C18 C16 119.63(19) . .
O4 C18 O3 122.7(2) . .
O4 C18 C16 117.60(19) . .
N2 C11 H11 118.7 . .
N2 C11 C10 122.6(2) . .
C10 C11 H11 118.7 . .
N2 C12 H12 118.8 . .
N2 C12 C13 122.4(2) . .
C13 C12 H12 118.8 . .
C10 C9 C13 117.2(2) . .
C10 C9 C8 121.1(2) . .
C13 C9 C8 121.6(2) . .
C11 C10 C9 119.9(2) . .
C11 C10 H10 120.0 . .
C9 C10 H10 120.0 . .
C12 C13 C9 120.2(2) . .
C12 C13 H13 119.9 . .
C9 C13 H13 119.9 . .
C2 C3 C6 119.5(3) . .
C4 C3 C2 116.5(3) . .
C4 C3 C6 123.9(3) . .
N1 C1 H1 118.5 . .
N1 C1 C2 123.0(2) . .
C2 C1 H1 118.5 . .
N1 C5 H5 118.7 . .
N1 C5 C4 122.5(3) . .
C4 C5 H5 118.7 . .
C3 C2 H2 119.9 . .
C1 C2 C3 120.3(3) . .
C1 C2 H2 119.9 . .
C3 C4 H4 119.8 . .
C5 C4 C3 120.4(3) . .
C5 C4 H4 119.8 . .
C9 C8 H8A 109.8 . .
C9 C8 H8B 109.8 . .
C9 C8 C7 109.3(3) . .
H8A C8 H8B 108.3 . .
C7 C8 H8A 109.8 . .
C7 C8 H8B 109.8 . .
C8 C7 H7A 109.0 . .
C8 C7 H7B 109.0 . .
H7A C7 H7B 107.8 . .
C6 C7 C8 113.0(3) . .
C6 C7 H7A 109.0 . .
C6 C7 H7B 109.0 . .
C3 C6 H6A 108.8 . .
C3 C6 H6B 108.8 . .
C7 C6 C3 114.0(3) . .
C7 C6 H6A 108.8 . .
C7 C6 H6B 108.8 . .
H6A C6 H6B 107.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.9952(15) .
Zn1 O3 2.0260(15) 4_576
Zn1 N1 2.032(2) .
Zn1 N2 2.029(2) 2_646
O1 C14 1.282(3) .
O3 Zn1 2.0260(15) 4_575
O3 C18 1.281(3) .
O4 C18 1.237(3) .
O2 C14 1.230(3) .
N1 C1 1.347(3) .
N1 C5 1.335(3) .
N2 Zn1 2.029(2) 2_656
N2 C11 1.339(3) .
N2 C12 1.349(3) .
O5 H5A 0.8838 .
O5 H5B 0.7682 .
O8 H8C 0.9365 .
O8 H8D 0.8259 .
O7 H7C 0.8497 .
O7 H7D 0.9622 .
O9 H9A 0.8499 .
O9 H9B 1.0559 .
C16 C17 1.391(3) .
C16 C15 1.404(3) .
C16 C18 1.506(3) .
C14 C15 1.507(3) .
C17 H17 0.9300 .
C17 C15 1.390(3) 3_766
O6 H6C 0.8497 .
O6 H6D 0.8499 .
C15 C17 1.390(3) 3_766
C11 H11 0.9300 .
C11 C10 1.379(4) .
C12 H12 0.9300 .
C12 C13 1.370(4) .
C9 C10 1.384(4) .
C9 C13 1.388(4) .
C9 C8 1.499(4) .
C10 H10 0.9300 .
C13 H13 0.9300 .
C3 C2 1.386(4) .
C3 C4 1.386(4) .
C3 C6 1.514(4) .
C1 H1 0.9300 .
C1 C2 1.368(4) .
C5 H5 0.9300 .
C5 C4 1.381(4) .
C2 H2 0.9300 .
C4 H4 0.9300 .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C8 C7 1.573(5) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C7 C6 1.498(4) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
