#------------------------------------------------------------------------------
#$Date: 2022-06-27 11:44:23 +0300 (Mon, 27 Jun 2022) $
#$Revision: 276278 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/55/8105526.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_8105526
loop_
_publ_author_name
'Zhao, Chong-Yang'
'Zhao, Dan'
_publ_section_title
;
 Crystal structure of poly[aqua(μ
 4-2,2′,2′′-nitrilotriacetato-κ6 O 1,O 3,O 5:O 2:O
 4:O 6)-yttrium(III)], C6H8NO7Y
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              19
_journal_page_last               21
_journal_paper_doi               10.1515/ncrs-2018-0001
_journal_volume                  234
_journal_year                    2018
_chemical_formula_sum            'C6 H8 N O7 Y'
_chemical_formula_weight         295.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 93.352(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.7457(7)
_cell_length_b                   6.5637(6)
_cell_length_c                   19.8466(19)
_cell_measurement_reflns_used    752
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.83
_cell_measurement_theta_min      2.19
_cell_volume                     877.24(15)
_computing_cell_refinement       SAINT
_computing_data_collection       'SMART Apex2 [13]'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2016 [14]'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker Smart Apex2 CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            5577
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.256
_diffrn_reflns_theta_min         3.138
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    6.667
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.257
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.234
_exptl_crystal_description       prism
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2145
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0245
_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)+(0.0300P)²+0.2832P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0581
_refine_ls_wR_factor_ref         0.0604
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1898
_reflns_number_total             2145
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2018-0001_suppl.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8105526
_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_min   0.349
_shelx_estimated_absorpt_t_max   0.776
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Y1 Y 0.23106(3) 0.73376(3) 0.10466(2) 0.00715(8) Uani 1 1 d . . . . .
N1 N 0.4927(3) 0.9840(3) 0.15820(10) 0.0126(4) Uani 1 1 d . . . . .
C1 C 0.7126(3) 0.7420(3) 0.10219(11) 0.0126(5) Uani 1 1 d . . . . .
C2 C 0.6952(4) 0.9002(4) 0.15684(13) 0.0209(5) Uani 1 1 d . . . . .
H2A H 0.732133 0.839184 0.200292 0.025 Uiso 1 1 calc R U . . .
H2B H 0.787475 1.010314 0.149557 0.025 Uiso 1 1 calc R U . . .
C3 C 0.4467(4) 1.0286(4) 0.22867(12) 0.0180(5) Uani 1 1 d . . . . .
H3A H 0.495077 1.163724 0.240738 0.022 Uiso 1 1 calc R U . . .
H3B H 0.515681 0.931604 0.258534 0.022 Uiso 1 1 calc R U . . .
C4 C 0.2268(3) 1.0180(3) 0.23872(11) 0.0119(5) Uani 1 1 d . . . . .
C5 C 0.2723(4) 1.2106(3) 0.08531(12) 0.0131(5) Uani 1 1 d . . . . .
C6 C 0.4786(4) 1.1719(4) 0.11658(14) 0.0199(5) Uani 1 1 d . . . . .
H6A H 0.570409 1.161458 0.080918 0.024 Uiso 1 1 calc R U . . .
H6B H 0.518800 1.287518 0.144607 0.024 Uiso 1 1 calc R U . . .
O1 O 0.5566(2) 0.6790(3) 0.07198(9) 0.0189(4) Uani 1 1 d . . . . .
O2 O 0.8845(2) 0.6769(3) 0.09225(9) 0.0174(4) Uani 1 1 d . . . . .
O3 O 0.1163(2) 0.9421(2) 0.19264(8) 0.0158(4) Uani 1 1 d . . . . .
O4 O 0.1672(3) 1.0788(3) 0.29428(8) 0.0190(4) Uani 1 1 d . . . . .
O5 O 0.1767(3) 1.0592(2) 0.06139(8) 0.0179(4) Uani 1 1 d . . . . .
O6 O 0.2069(3) 1.3881(3) 0.08213(9) 0.0226(4) Uani 1 1 d . . . . .
O7 O 0.1764(3) 0.7069(3) -0.01379(8) 0.0179(4) Uani 1 1 d . . . . .
H7A H 0.070426 0.771065 -0.034165 0.022 Uiso 1 1 d R U . . .
H7B H 0.177026 0.588175 -0.033075 0.022 Uiso 1 1 d 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'
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'
Y Y -2.7962 3.5667 '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
O6 Y1 O4 75.57(6) 1_545 2_545
O6 Y1 O5 145.23(6) 1_545 .
O4 Y1 O5 139.12(6) 2_545 .
O6 Y1 O1 81.58(6) 1_545 .
O4 Y1 O1 86.43(6) 2_545 .
O5 Y1 O1 99.68(6) . .
O6 Y1 O7 74.34(6) 1_545 .
O4 Y1 O7 148.10(6) 2_545 .
O5 Y1 O7 71.88(6) . .
O1 Y1 O7 78.96(6) . .
O6 Y1 O2 76.56(6) 1_545 1_455
O4 Y1 O2 105.17(6) 2_545 1_455
O5 Y1 O2 88.44(6) . 1_455
O1 Y1 O2 151.58(6) . 1_455
O7 Y1 O2 77.82(6) . 1_455
O6 Y1 O3 132.95(6) 1_545 .
O4 Y1 O3 73.14(6) 2_545 .
O5 Y1 O3 72.07(6) . .
O1 Y1 O3 129.65(6) . .
O7 Y1 O3 137.13(6) . .
O2 Y1 O3 78.77(6) 1_455 .
O6 Y1 N1 137.57(6) 1_545 .
O4 Y1 N1 76.31(6) 2_545 .
O5 Y1 N1 70.00(6) . .
O1 Y1 N1 65.53(6) . .
O7 Y1 N1 121.16(6) . .
O2 Y1 N1 141.94(6) 1_455 .
O3 Y1 N1 65.09(6) . .
C2 N1 C3 109.69(19) . .
C2 N1 C6 109.24(19) . .
C3 N1 C6 110.58(19) . .
C2 N1 Y1 111.42(14) . .
C3 N1 Y1 109.71(14) . .
C6 N1 Y1 106.15(13) . .
O1 C1 O2 124.6(2) . .
O1 C1 C2 118.2(2) . .
O2 C1 C2 117.1(2) . .
N1 C2 C1 112.36(19) . .
N1 C3 C4 112.20(18) . .
O3 C4 O4 124.0(2) . .
O3 C4 C3 118.09(19) . .
O4 C4 C3 117.9(2) . .
O6 C5 O5 123.0(2) . .
O6 C5 C6 119.5(2) . .
O5 C5 C6 117.4(2) . .
N1 C6 C5 113.33(19) . .
C1 O1 Y1 126.17(14) . .
C1 O2 Y1 147.32(16) . 1_655
C4 O3 Y1 124.02(15) . .
C4 O4 Y1 143.40(16) . 2
C5 O5 Y1 121.24(14) . .
C5 O6 Y1 152.29(17) . 1_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 O6 2.3165(17) 1_545
Y1 O4 2.3169(16) 2_545
Y1 O5 2.3235(16) .
Y1 O1 2.3532(17) .
Y1 O7 2.3646(17) .
Y1 O2 2.3660(17) 1_455
Y1 O3 2.3825(16) .
Y1 N1 2.5932(19) .
N1 C2 1.474(3) .
N1 C3 1.479(3) .
N1 C6 1.484(3) .
C1 O1 1.251(3) .
C1 O2 1.262(3) .
C1 C2 1.511(3) .
C3 C4 1.510(3) .
C4 O3 1.250(3) .
C4 O4 1.260(3) .
C5 O6 1.246(3) .
C5 O5 1.262(3) .
C5 C6 1.511(3) .
