#------------------------------------------------------------------------------
#$Date: 2021-09-29 11:17:01 +0300 (Wed, 29 Sep 2021) $
#$Revision: 269368 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/47/1564754.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_1564754
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 H17 N2 Ni O5'
_chemical_formula_sum            'C18 H17 N2 Ni O5'
_chemical_formula_weight         400.04
_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   mixed
_atom_sites_solution_primary     dual
_audit_contact_author_name
;
;
_audit_creation_date             2019-02-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                103.527(3)
_cell_angle_beta                 102.627(2)
_cell_angle_gamma                100.436(3)
_cell_formula_units_Z            2
_cell_length_a                   7.3286(2)
_cell_length_b                   9.3775(3)
_cell_length_c                   13.3478(4)
_cell_measurement_reflns_used    9000
_cell_measurement_temperature    298.46(10)
_cell_measurement_theta_max      31.0410
_cell_measurement_theta_min      2.2830
_cell_volume                     843.81(5)
_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      298.46(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.801
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     22.00  78.00   0.50    1.00    --    6.20  77.00 120.00  112
  2  ω    -14.00  12.00   0.50    1.00    --    6.20  77.00 120.00   52
  3  ω    -76.00  10.00   0.50    1.00    --   -3.93 -57.00 120.00  172
  4  ω      6.00  33.00   0.50    1.00    --    6.20-101.00 118.00   54
  5  ω      4.00  38.00   0.50    1.00    --    6.20 -99.00   0.00   68
  6  ω    -12.00  39.00   0.50    1.00    --    6.20 -99.00 -60.00  102
  7  ω    -14.00  11.00   0.50    1.00    --   -3.93 -57.00-150.00   50
  8  ω    -63.00 -37.00   0.50    1.00    --   -3.93 -57.00-150.00   52
  9  ω    -65.00  21.00   0.50    1.00    --    6.20 -57.00  30.00  172
;
_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      -0.0566569000
_diffrn_orient_matrix_UB_12      -0.0156732000
_diffrn_orient_matrix_UB_13      -0.0534993000
_diffrn_orient_matrix_UB_21      0.0045757000
_diffrn_orient_matrix_UB_22      0.0781789000
_diffrn_orient_matrix_UB_23      0.0078933000
_diffrn_orient_matrix_UB_31      0.0850509000
_diffrn_orient_matrix_UB_32      0.0089807000
_diffrn_orient_matrix_UB_33      -0.0174135000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.801
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12566
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.801
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.828
_diffrn_reflns_theta_min         2.304
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.183
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62933
_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            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_description       needle
_exptl_crystal_F_000             414
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         4249
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0292
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0343P)²+0.3158P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0750
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3810
_reflns_number_total             4249
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-507-119598.cif
_cod_data_source_block           CP4
_cod_database_code               1564754
_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.
;
_shelx_estimated_absorpt_t_max   0.871
_shelx_estimated_absorpt_t_min   0.703
_reflns_odcompleteness_completeness 99.91
_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 Rotating group:
 O5(H5A,H5B)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13),
 C18(H18)
;
_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 1.956
_oxdiff_exptl_absorpt_empirical_full_min 0.578
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
Ni1 Ni 0.54431(3) 0.69902(2) 0.17867(2) 0.01879(7) Uani 1 1 d . . . . .
O1 O 0.37204(16) 0.82509(13) 0.11593(10) 0.0259(2) Uani 1 1 d . . . . .
O2 O 0.08782(18) 0.70223(16) 0.12528(13) 0.0421(4) Uani 1 1 d . . . . .
O3 O -0.21581(16) 0.86848(13) 0.19257(9) 0.0239(2) Uani 1 1 d . . . . .
O4 O -0.33916(15) 0.68709(13) 0.04173(9) 0.0232(2) Uani 1 1 d . . . . .
O5 O 0.31101(17) 0.51726(13) 0.13785(10) 0.0265(2) Uani 1 1 d . . . . .
H5A H 0.3047 0.4513 0.0776 0.040 Uiso 1 1 d GR . . . .
H5B H 0.2025 0.5450 0.1226 0.040 Uiso 1 1 d GR . . . .
N1 N 0.5375(2) 0.78185(16) 0.33683(11) 0.0245(3) Uani 1 1 d . . . . .
N2 N 1.2785(2) 0.44057(17) 0.77265(11) 0.0274(3) Uani 1 1 d . . . . .
C1 C 0.4460(3) 0.6934(2) 0.38478(14) 0.0330(4) Uani 1 1 d . . . . .
H1 H 0.3508 0.6077 0.3423 0.040 Uiso 1 1 calc R . . . .
C2 C 0.4867(3) 0.7237(2) 0.49515(15) 0.0362(4) Uani 1 1 d . . . . .
H2 H 0.4185 0.6593 0.5251 0.043 Uiso 1 1 calc R . . . .
C3 C 0.6283(3) 0.8495(2) 0.56095(13) 0.0291(4) Uani 1 1 d . . . . .
C4 C 0.7166(3) 0.9442(2) 0.51067(14) 0.0319(4) Uani 1 1 d . . . . .
H4 H 0.8089 1.0327 0.5512 0.038 Uiso 1 1 calc R . . . .
C5 C 0.6675(3) 0.9071(2) 0.40002(14) 0.0302(4) Uani 1 1 d . . . . .
H5 H 0.7281 0.9728 0.3681 0.036 Uiso 1 1 calc R . . . .
C6 C 0.6905(3) 0.8785(2) 0.68084(14) 0.0386(5) Uani 1 1 d . . . . .
H6A H 0.5784 0.8775 0.7084 0.046 Uiso 1 1 calc R . . . .
H6B H 0.7780 0.9779 0.7132 0.046 Uiso 1 1 calc R . . . .
C7 C 0.7910(3) 0.7589(2) 0.71218(14) 0.0343(4) Uani 1 1 d . . . . .
H7A H 0.8297 0.7815 0.7896 0.041 Uiso 1 1 calc R . . . .
H7B H 0.7006 0.6603 0.6837 0.041 Uiso 1 1 calc R . . . .
C8 C 0.9677(3) 0.7534(2) 0.67033(18) 0.0393(4) Uani 1 1 d . . . . .
H8A H 0.9274 0.7252 0.5927 0.047 Uiso 1 1 calc R . . . .
H8B H 1.0541 0.8536 0.6953 0.047 Uiso 1 1 calc R . . . .
C9 C 1.0750(3) 0.6433(2) 0.70545(15) 0.0322(4) Uani 1 1 d . . . . .
C10 C 1.2137(4) 0.6846(3) 0.80182(19) 0.0630(8) Uani 1 1 d . . . . .
H10 H 1.2433 0.7827 0.8466 0.076 Uiso 1 1 calc R . . . .
C11 C 1.3090(4) 0.5814(3) 0.83245(17) 0.0586(7) Uani 1 1 d . . . . .
H11 H 1.3999 0.6123 0.8989 0.070 Uiso 1 1 calc R . . . .
C12 C 1.1402(3) 0.3986(2) 0.68110(17) 0.0375(4) Uani 1 1 d . . . . .
H12 H 1.1110 0.2990 0.6389 0.045 Uiso 1 1 calc R . . . .
C13 C 1.0378(3) 0.4951(2) 0.64536(15) 0.0372(4) Uani 1 1 d . . . . .
H13 H 0.9430 0.4598 0.5803 0.045 Uiso 1 1 calc R . . . .
C14 C 0.1916(2) 0.80246(18) 0.10187(13) 0.0215(3) Uani 1 1 d . . . . .
C15 C 0.0930(2) 0.90701(17) 0.05140(12) 0.0189(3) Uani 1 1 d . . . . .
C16 C -0.1017(2) 0.90227(17) 0.04440(11) 0.0183(3) Uani 1 1 d . . . . .
C17 C -0.2211(2) 0.81040(17) 0.09641(12) 0.0190(3) Uani 1 1 d . . . . .
C18 C 0.1921(2) 1.00607(17) 0.00721(12) 0.0198(3) Uani 1 1 d . . . . .
H18 H 0.3218 1.0111 0.0123 0.024 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'
Ni Ni 0.3393 1.1124 '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 Ni1 O3 88.35(5) . 1_655
O1 Ni1 O4 86.83(4) . 1_655
O1 Ni1 N1 96.10(5) . .
O1 Ni1 N2 174.30(5) . 2_766
O1 Ni1 C17 85.73(5) . 1_655
O3 Ni1 O4 61.99(4) 1_655 1_655
O3 Ni1 N2 91.56(5) 1_655 2_766
O3 Ni1 C17 31.08(5) 1_655 1_655
O4 Ni1 C17 30.97(5) 1_655 1_655
O5 Ni1 O1 90.95(5) . .
O5 Ni1 O3 169.86(5) . 1_655
O5 Ni1 O4 107.88(5) . 1_655
O5 Ni1 N1 95.88(5) . .
O5 Ni1 N2 88.13(5) . 2_766
O5 Ni1 C17 138.79(5) . 1_655
N1 Ni1 O3 94.25(5) . 1_655
N1 Ni1 O4 156.03(5) . 1_655
N1 Ni1 N2 89.59(5) . 2_766
N1 Ni1 C17 125.32(5) . 1_655
N2 Ni1 O4 88.10(5) 2_766 1_655
N2 Ni1 C17 91.25(5) 2_766 1_655
C14 O1 Ni1 125.92(10) . .
C17 O3 Ni1 90.19(9) . 1_455
C17 O4 Ni1 86.58(9) . 1_455
Ni1 O5 H5A 111.4 . .
Ni1 O5 H5B 110.9 . .
H5A O5 H5B 102.7 . .
C1 N1 Ni1 121.05(12) . .
C5 N1 Ni1 119.21(11) . .
C5 N1 C1 117.04(15) . .
C11 N2 Ni1 119.82(12) . 2_766
C11 N2 C12 116.18(15) . .
C12 N2 Ni1 123.92(12) . 2_766
N1 C1 H1 118.6 . .
N1 C1 C2 122.85(17) . .
C2 C1 H1 118.6 . .
C1 C2 H2 119.9 . .
C3 C2 C1 120.22(17) . .
C3 C2 H2 119.9 . .
C2 C3 C4 116.53(16) . .
C2 C3 C6 121.88(17) . .
C4 C3 C6 121.53(18) . .
C3 C4 H4 120.0 . .
C5 C4 C3 119.92(17) . .
C5 C4 H4 120.0 . .
N1 C5 C4 123.30(16) . .
N1 C5 H5 118.4 . .
C4 C5 H5 118.4 . .
C3 C6 H6A 109.3 . .
C3 C6 H6B 109.3 . .
C3 C6 C7 111.54(15) . .
H6A C6 H6B 108.0 . .
C7 C6 H6A 109.3 . .
C7 C6 H6B 109.3 . .
C6 C7 H7A 109.2 . .
C6 C7 H7B 109.2 . .
H7A C7 H7B 107.9 . .
C8 C7 C6 112.05(16) . .
C8 C7 H7A 109.2 . .
C8 C7 H7B 109.2 . .
C7 C8 H8A 109.0 . .
C7 C8 H8B 109.0 . .
H8A C8 H8B 107.8 . .
C9 C8 C7 112.97(16) . .
C9 C8 H8A 109.0 . .
C9 C8 H8B 109.0 . .
C10 C9 C8 121.50(19) . .
C10 C9 C13 115.89(17) . .
C13 C9 C8 122.58(17) . .
C9 C10 H10 119.8 . .
C9 C10 C11 120.4(2) . .
C11 C10 H10 119.8 . .
N2 C11 C10 123.65(19) . .
N2 C11 H11 118.2 . .
C10 C11 H11 118.2 . .
N2 C12 H12 118.3 . .
N2 C12 C13 123.44(18) . .
C13 C12 H12 118.3 . .
C9 C13 C12 120.36(17) . .
C9 C13 H13 119.8 . .
C12 C13 H13 119.8 . .
O1 C14 C15 116.91(13) . .
O2 C14 O1 126.11(14) . .
O2 C14 C15 116.98(13) . .
C16 C15 C14 120.86(13) . .
C18 C15 C14 120.57(13) . .
C18 C15 C16 118.52(13) . .
C15 C16 C17 124.02(13) . .
C18 C16 C15 119.88(13) 2_575 .
C18 C16 C17 115.96(13) 2_575 .
O3 C17 Ni1 58.73(8) . 1_455
O3 C17 C16 118.00(13) . .
O4 C17 Ni1 62.44(8) . 1_455
O4 C17 O3 121.00(14) . .
O4 C17 C16 120.49(13) . .
C16 C17 Ni1 168.13(10) . 1_455
C15 C18 H18 119.2 . .
C16 C18 C15 121.59(13) 2_575 .
C16 C18 H18 119.2 2_575 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O1 2.0577(11) .
Ni1 O3 2.0875(11) 1_655
Ni1 O4 2.1689(11) 1_655
Ni1 O5 2.0562(11) .
Ni1 N1 2.0870(14) .
Ni1 N2 2.1136(14) 2_766
Ni1 C17 2.4421(15) 1_655
O1 C14 1.2648(18) .
O2 C14 1.242(2) .
O3 Ni1 2.0875(11) 1_455
O3 C17 1.2607(19) .
O4 Ni1 2.1690(11) 1_455
O4 C17 1.2590(19) .
O5 H5A 0.8786 .
O5 H5B 0.8777 .
N1 C1 1.335(2) .
N1 C5 1.334(2) .
N2 Ni1 2.1136(14) 2_766
N2 C11 1.324(3) .
N2 C12 1.328(2) .
C1 H1 0.9300 .
C1 C2 1.386(3) .
C2 H2 0.9300 .
C2 C3 1.383(3) .
C3 C4 1.385(3) .
C3 C6 1.508(2) .
C4 H4 0.9300 .
C4 C5 1.383(2) .
C5 H5 0.9300 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C6 C7 1.536(2) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C7 C8 1.522(3) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C8 C9 1.504(2) .
C9 C10 1.375(3) .
C9 C13 1.377(3) .
C10 H10 0.9300 .
C10 C11 1.377(3) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C12 C13 1.379(3) .
C13 H13 0.9300 .
C14 C15 1.513(2) .
C15 C16 1.401(2) .
C15 C18 1.392(2) .
C16 C17 1.504(2) .
C16 C18 1.391(2) 2_575
C17 Ni1 2.4422(15) 1_455
C18 C16 1.391(2) 2_575
C18 H18 0.9300 .
