#------------------------------------------------------------------------------
#$Date: 2021-02-05 00:02:05 +0100 (vie 05 de feb de 2021) $
#$Revision: 261620 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/17/7241785.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_7241785
loop_
_publ_author_name
'Wang, Jiao-Min'
'Zhang, Peng-Feng'
'Cheng, Jian-Guo'
'Wang, Yao'
'Ma, Lu-Lu'
'Yang, Guo-Ping'
'Wang, Yao-Yu'
_publ_section_title
;
 Luminescence tuning and sensing properties of stable 2D lanthanide
 metal--organic frameworks built with symmetrical flexible tricarboxylic
 acid ligands containing ether oxygen bonds
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              411
_journal_page_last               418
_journal_paper_doi               10.1039/D0CE01528H
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C23 H19 Dy O10, H O'
_chemical_formula_sum            'C23 H20 Dy O11'
_chemical_formula_weight         634.89
_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_creation_date             2020-01-10
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-11-02 deposited with the CCDC.	2020-11-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.373(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.089(3)
_cell_length_b                   8.4482(14)
_cell_length_c                   16.397(3)
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      2.56
_cell_volume                     2149.0(7)
_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_temperature      149.99
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31613
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.375
_diffrn_reflns_theta_min         2.734
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.543
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'whiteish colourless'
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         3938
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0219
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0161P)²+3.8921P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0474
_refine_ls_wR_factor_ref         0.0491
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3629
_reflns_number_total             3938
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01528h2.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 7241784--7241786.cif.'
_cod_original_cell_volume        2149.0(6)
_cod_database_code               7241785
_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.
;
_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:
 O11(H11,H10A,H10B)
2.b Rotating group:
 O9(H9A,H9B)
2.c Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C16(H16A,H16B)
2.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C10(H10), C12(H12), C14(H14), C18(H18),
 C19(H19), C20(H20), C22(H22)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Dy01 Dy 0.50284(2) 0.58977(2) 0.35111(2) 0.01406(6) Uani 1 1 d . . . . .
O1 O 0.59146(15) 1.1959(3) 0.68491(18) 0.0333(6) Uani 1 1 d . . . . .
O2 O 0.59293(16) 0.9929(4) 0.77107(17) 0.0380(7) Uani 1 1 d . . . . .
O3 O 0.92473(13) 0.6288(3) 0.73659(13) 0.0179(5) Uani 1 1 d . . . . .
O4 O 0.92874(13) 0.3587(3) 0.49006(14) 0.0199(5) Uani 1 1 d . . . . .
O5 O 0.60650(14) 0.4969(3) 0.59269(14) 0.0223(5) Uani 1 1 d . . . . .
O6 O 0.60949(14) 0.4800(3) 0.45818(14) 0.0219(5) Uani 1 1 d . . . . .
O7 O 0.59219(16) 0.0344(3) 0.27802(15) 0.0306(6) Uani 1 1 d . . . . .
O8 O 0.59357(15) -0.2030(3) 0.33668(18) 0.0358(7) Uani 1 1 d . . . . .
O9 O 0.49385(14) 0.2876(3) 0.35200(13) 0.0216(5) Uani 1 1 d . . . . .
H9A H 0.5441 0.2438 0.3484 0.032 Uiso 1 1 d GR . . . .
H9B H 0.4556 0.2514 0.3049 0.032 Uiso 1 1 d GR . . . .
O10 O 0.5208(2) 0.7619(3) 0.47572(16) 0.0408(7) Uani 1 1 d . . . . .
C1 C 0.6264(2) 1.0794(4) 0.7271(2) 0.0181(7) Uani 1 1 d . . . . .
C2 C 0.7169(2) 1.0398(4) 0.72389(19) 0.0168(7) Uani 1 1 d . . . . .
C3 C 0.7628(2) 1.1458(4) 0.6871(2) 0.0195(7) Uani 1 1 d . . . . .
H3 H 0.7371 1.2427 0.6640 0.023 Uiso 1 1 calc R . . . .
C4 C 0.8458(2) 1.1093(4) 0.6842(2) 0.0219(7) Uani 1 1 d . . . . .
H4 H 0.8772 1.1821 0.6596 0.026 Uiso 1 1 calc R . . . .
C5 C 0.8835(2) 0.9679(4) 0.7169(2) 0.0179(7) Uani 1 1 d . . . . .
H5 H 0.9403 0.9436 0.7139 0.021 Uiso 1 1 calc R . . . .
C6 C 0.83876(19) 0.8606(4) 0.75408(19) 0.0147(6) Uani 1 1 d . . . . .
C7 C 0.7555(2) 0.8982(4) 0.75804(19) 0.0158(6) Uani 1 1 d . . . . .
H7 H 0.7249 0.8268 0.7842 0.019 Uiso 1 1 calc R . . . .
C8 C 0.8812(2) 0.7076(4) 0.79121(19) 0.0169(7) Uani 1 1 d . . . . .
H8A H 0.9234 0.7305 0.8460 0.020 Uiso 1 1 calc R . . . .
H8B H 0.8368 0.6360 0.8024 0.020 Uiso 1 1 calc R . . . .
C9 C 0.87482(19) 0.5623(4) 0.66303(19) 0.0151(7) Uani 1 1 d . . . . .
C10 C 0.78506(19) 0.5582(3) 0.64066(19) 0.0142(6) Uani 1 1 d . . . . .
H10 H 0.7536 0.5984 0.6777 0.017 Uiso 1 1 calc R . . . .
C0AA C 0.74257(19) 0.4936(4) 0.56241(19) 0.0141(6) Uani 1 1 d . . . . .
C12 C 0.78743(19) 0.4306(3) 0.50835(19) 0.0144(6) Uani 1 1 d . . . . .
H12 H 0.7575 0.3906 0.4544 0.017 Uiso 1 1 calc R . . . .
C13 C 0.8770(2) 0.4273(4) 0.5346(2) 0.0161(7) Uani 1 1 d . . . . .
C14 C 0.92053(19) 0.4959(4) 0.6107(2) 0.0156(7) Uani 1 1 d . . . . .
H14 H 0.9818 0.4977 0.6270 0.019 Uiso 1 1 calc R . . . .
C15 C 0.6458(2) 0.4901(4) 0.5361(2) 0.0159(7) Uani 1 1 d . . . . .
C16 C 0.8868(2) 0.2809(4) 0.4120(2) 0.0191(7) Uani 1 1 d . . . . .
H16A H 0.9304 0.2548 0.3814 0.023 Uiso 1 1 calc R . . . .
H16B H 0.8447 0.3547 0.3763 0.023 Uiso 1 1 calc R . . . .
C17 C 0.8405(2) 0.1308(4) 0.4250(2) 0.0168(7) Uani 1 1 d . . . . .
C18 C 0.8803(2) 0.0211(4) 0.4863(2) 0.0225(7) Uani 1 1 d . . . . .
H18 H 0.9364 0.0423 0.5215 0.027 Uiso 1 1 calc R . . . .
C19 C 0.8390(2) -0.1187(4) 0.4965(2) 0.0253(8) Uani 1 1 d . . . . .
H19 H 0.8670 -0.1931 0.5382 0.030 Uiso 1 1 calc R . . . .
C20 C 0.7573(2) -0.1500(4) 0.4461(2) 0.0219(7) Uani 1 1 d . . . . .
H20 H 0.7293 -0.2462 0.4529 0.026 Uiso 1 1 calc R . . . .
C21 C 0.7156(2) -0.0405(4) 0.38503(19) 0.0160(7) Uani 1 1 d . . . . .
C22 C 0.7580(2) 0.0993(4) 0.3751(2) 0.0166(7) Uani 1 1 d . . . . .
H22 H 0.7301 0.1739 0.3335 0.020 Uiso 1 1 calc R . . . .
C23 C 0.6268(2) -0.0730(4) 0.3298(2) 0.0200(7) Uani 1 1 d . . . . .
O11 O 0.3885(2) 0.9566(5) 0.4904(3) 0.0751(12) Uani 1 1 d . . . . .
H11 H 0.3909 1.0345 0.4520 0.7(2) Uiso 1 1 d R . . . .
H10A H 0.5256 0.7296 0.5198 0.046(14) Uiso 1 1 d R . . . .
H10B H 0.4611 0.7970 0.4595 0.058(15) Uiso 1 1 d 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'
Dy Dy -0.1892 4.4098 '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'
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 Dy01 O9 137.86(8) 3_676 . ?
O1 Dy01 O10 71.17(10) 3_676 . ?
O2 Dy01 O1 123.71(10) 4_575 3_676 ?
O2 Dy01 O5 142.25(9) 4_575 3_666 ?
O2 Dy01 O7 77.28(9) 4_575 2_655 ?
O2 Dy01 O8 70.42(10) 4_575 1_565 ?
O2 Dy01 O9 75.28(9) 4_575 . ?
O2 Dy01 O10 134.27(10) 4_575 . ?
O5 Dy01 O1 80.46(9) 3_666 3_676 ?
O5 Dy01 O8 147.32(9) 3_666 1_565 ?
O5 Dy01 O9 68.36(8) 3_666 . ?
O5 Dy01 O10 77.90(9) 3_666 . ?
O6 Dy01 O1 143.99(9) . 3_676 ?
O6 Dy01 O2 81.84(9) . 4_575 ?
O6 Dy01 O5 93.48(8) . 3_666 ?
O6 Dy01 O7 142.90(9) . 2_655 ?
O6 Dy01 O8 91.14(9) . 1_565 ?
O6 Dy01 O9 67.97(8) . . ?
O6 Dy01 O10 72.85(9) . . ?
O7 Dy01 O1 72.37(9) 2_655 3_676 ?
O7 Dy01 O5 84.98(9) 2_655 3_666 ?
O7 Dy01 O8 109.85(10) 2_655 1_565 ?
O7 Dy01 O9 77.18(8) 2_655 . ?
O7 Dy01 O10 141.70(9) 2_655 . ?
O8 Dy01 O1 76.95(9) 1_565 3_676 ?
O8 Dy01 O9 142.02(8) 1_565 . ?
O8 Dy01 O10 72.64(10) 1_565 . ?
O10 Dy01 O9 125.42(8) . . ?
C1 O1 Dy01 156.7(2) . 3_676 ?
C1 O2 Dy01 160.2(2) . 4_576 ?
C9 O3 C8 117.8(2) . . ?
C13 O4 C16 117.3(2) . . ?
C15 O5 Dy01 150.1(2) . 3_666 ?
C15 O6 Dy01 143.0(2) . . ?
C23 O7 Dy01 145.8(2) . 2_645 ?
C23 O8 Dy01 166.2(2) . 1_545 ?
O1 C1 C2 116.9(3) . . ?
O2 C1 O1 125.7(3) . . ?
O2 C1 C2 117.4(3) . . ?
C3 C2 C1 119.9(3) . . ?
C7 C2 C1 120.5(3) . . ?
C7 C2 C3 119.5(3) . . ?
C4 C3 C2 119.9(3) . . ?
C5 C4 C3 120.5(3) . . ?
C4 C5 C6 120.5(3) . . ?
C5 C6 C8 120.1(3) . . ?
C7 C6 C5 119.0(3) . . ?
C7 C6 C8 120.9(3) . . ?
C6 C7 C2 120.5(3) . . ?
O3 C8 C6 112.8(3) . . ?
O3 C9 C10 124.3(3) . . ?
O3 C9 C14 115.1(3) . . ?
C14 C9 C10 120.6(3) . . ?
C9 C10 C0AA 118.2(3) . . ?
C10 C0AA C15 119.3(3) . . ?
C12 C0AA C10 121.7(3) . . ?
C12 C0AA C15 119.0(3) . . ?
C0AA C12 C13 118.8(3) . . ?
O4 C13 C12 124.7(3) . . ?
O4 C13 C14 115.0(3) . . ?
C14 C13 C12 120.4(3) . . ?
C13 C14 C9 120.1(3) . . ?
O5 C15 O6 124.3(3) . . ?
O5 C15 C0AA 118.3(3) . . ?
O6 C15 C0AA 117.3(3) . . ?
O4 C16 C17 113.0(3) . . ?
C18 C17 C16 120.6(3) . . ?
C22 C17 C16 120.5(3) . . ?
C22 C17 C18 118.9(3) . . ?
C19 C18 C17 120.7(3) . . ?
C20 C19 C18 120.1(3) . . ?
C19 C20 C21 120.2(3) . . ?
C20 C21 C23 120.7(3) . . ?
C22 C21 C20 119.1(3) . . ?
C22 C21 C23 120.1(3) . . ?
C17 C22 C21 121.0(3) . . ?
O7 C23 C21 116.9(3) . . ?
O8 C23 O7 124.9(3) . . ?
O8 C23 C21 118.1(3) . . ?
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
Dy01 O1 2.335(2) 3_676 ?
Dy01 O2 2.306(2) 4_575 ?
Dy01 O5 2.311(2) 3_666 ?
Dy01 O6 2.300(2) . ?
Dy01 O7 2.307(2) 2_655 ?
Dy01 O8 2.332(2) 1_565 ?
Dy01 O9 2.557(2) . ?
Dy01 O10 2.462(3) . ?
O1 Dy01 2.335(2) 3_676 ?
O1 C1 1.248(4) . ?
O2 Dy01 2.306(2) 4_576 ?
O2 C1 1.244(4) . ?
O3 C8 1.438(4) . ?
O3 C9 1.379(4) . ?
O4 C13 1.373(4) . ?
O4 C16 1.438(4) . ?
O5 Dy01 2.311(2) 3_666 ?
O5 C15 1.255(4) . ?
O6 C15 1.260(4) . ?
O7 Dy01 2.307(2) 2_645 ?
O7 C23 1.266(4) . ?
O8 Dy01 2.332(2) 1_545 ?
O8 C23 1.239(4) . ?
C1 C2 1.508(4) . ?
C2 C3 1.396(5) . ?
C2 C7 1.395(4) . ?
C3 C4 1.384(5) . ?
C4 C5 1.381(5) . ?
C5 C6 1.395(5) . ?
C6 C7 1.394(4) . ?
C6 C8 1.512(4) . ?
C9 C10 1.393(4) . ?
C9 C14 1.388(4) . ?
C10 C0AA 1.395(4) . ?
C0AA C12 1.389(4) . ?
C0AA C15 1.501(4) . ?
C12 C13 1.390(4) . ?
C13 C14 1.385(4) . ?
C16 C17 1.514(4) . ?
C17 C18 1.392(5) . ?
C17 C22 1.387(4) . ?
C18 C19 1.388(5) . ?
C19 C20 1.380(5) . ?
C20 C21 1.397(5) . ?
C21 C22 1.396(4) . ?
C21 C23 1.500(4) . ?
