#------------------------------------------------------------------------------
#$Date: 2021-09-07 02:10:07 +0300 (Tue, 07 Sep 2021) $
#$Revision: 268987 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/82/7708221.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_7708221
loop_
_publ_author_name
'Qian, Junfeng'
'Lu, Huangjie'
'Zheng, Zhaofa'
'Xu, Miaomiao'
'Qian, Yuan'
'Zhang, Zhi-Hui'
'Wang, Jian-Qiang'
'He, Mingyang'
'Lin, Jian'
_publ_section_title
;
 Achieving Colour Tuneable and White-Light Luminescence in a Large Family
 of Dual-Emission Lanthanide Coordination Polymers
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT01618K
_journal_year                    2021
_chemical_formula_moiety         'C18 N3 O6 Yb'
_chemical_formula_sum            'C18 N3 O6 Yb'
_chemical_formula_weight         527.25
_chemical_melting_point          ?
_chemical_name_common
'Ytterbium 2,2':6',2''-terpyridine-4'-carboxyli'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2021-07-16 deposited with the CCDC.	2021-09-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 124.353(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.945(2)
_cell_length_b                   9.4044(10)
_cell_length_c                   11.9566(14)
_cell_measurement_reflns_used    7383
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      55.002
_cell_measurement_theta_min      5.131
_cell_volume                     1665.9(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10992
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.522
_diffrn_reflns_theta_min         2.565
_exptl_absorpt_coefficient_mu    5.657
_exptl_absorpt_correction_T_max  0.636
_exptl_absorpt_correction_T_min  0.512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SHELTXPREP
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.102
_exptl_crystal_description       block
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.222
_refine_diff_density_min         -1.128
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         1911
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0299
_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)+(0.0512P)²+5.1436P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0828
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1796
_reflns_number_total             1911
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01618k2.cif
_cod_data_source_block           YbTPC2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'N/a' was changed to '?' --
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        1665.8(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7708221
_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.
;
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Yb1 Yb 0.5000 -0.16136(2) 0.7500 0.02843(12) Uani 1 2 d S T P . .
N1 N 0.5000 0.5768(5) 0.7500 0.0218(9) Uani 1 2 d S T P . .
N2 N 0.5890(3) 0.7353(4) 0.6767(4) 0.0280(8) Uani 1 1 d . . . . .
O1 O 0.4841(3) 0.0589(3) 0.8264(4) 0.0370(8) Uani 1 1 d . . . . .
O2 O 0.3991(3) -0.2265(5) 0.5201(4) 0.0519(10) Uani 1 1 d . . . . .
O3 O 0.3408(3) -0.0792(5) 0.5877(5) 0.0610(12) Uani 1 1 d . . . . .
C1 C 0.5447(3) 0.5051(4) 0.7081(4) 0.0231(8) Uani 1 1 d . . . . .
C2 C 0.5000 0.1226(8) 0.7500 0.0322(13) Uani 1 2 d S T P . .
C3 C 0.5000 0.2837(6) 0.7500 0.0260(12) Uani 1 2 d S T P . .
C4 C 0.5947(3) 0.5930(4) 0.6674(4) 0.0236(8) Uani 1 1 d . . . . .
C5 C 0.5442(3) 0.3564(4) 0.7028(5) 0.0252(9) Uani 1 1 d . . . . .
C6 C 0.3341(4) -0.1532(5) 0.4959(6) 0.0421(13) Uani 1 1 d . . . . .
C7 C 0.6331(4) 0.8208(5) 0.6416(6) 0.0365(11) Uani 1 1 d . . . . .
C8 C 0.6459(3) 0.5335(5) 0.6257(5) 0.0329(10) Uani 1 1 d . . . . .
C9 C 0.6930(4) 0.6228(6) 0.5934(6) 0.0404(11) Uani 1 1 d . . . . .
C10 C 0.6862(4) 0.7688(6) 0.5999(6) 0.0409(12) Uani 1 1 d . . . . .
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'
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'
Yb Yb -0.3850 5.5486 '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 Yb1 O1 55.93(16) 2_656 . ?
O1 Yb1 N2 138.31(12) 2_656 2_646 ?
O1 Yb1 N2 87.90(12) . 2_646 ?
O1 Yb1 N2 87.90(12) 2_656 1_545 ?
O1 Yb1 N2 138.31(12) . 1_545 ?
N2 Yb1 N2 132.60(17) 2_646 1_545 ?
O1 Yb1 O2 87.58(14) 2_656 . ?
O1 Yb1 O2 119.98(14) . . ?
N2 Yb1 O2 95.06(15) 2_646 . ?
N2 Yb1 O2 72.75(14) 1_545 . ?
O1 Yb1 O2 119.97(14) 2_656 2_656 ?
O1 Yb1 O2 87.58(14) . 2_656 ?
N2 Yb1 O2 72.75(14) 2_646 2_656 ?
N2 Yb1 O2 95.06(15) 1_545 2_656 ?
O2 Yb1 O2 150.0(2) . 2_656 ?
O1 Yb1 N1 152.03(8) 2_656 1_545 ?
O1 Yb1 N1 152.03(8) . 1_545 ?
N2 Yb1 N1 66.30(9) 2_646 1_545 ?
N2 Yb1 N1 66.30(9) 1_545 1_545 ?
O2 Yb1 N1 74.99(11) . 1_545 ?
O2 Yb1 N1 74.99(11) 2_656 1_545 ?
O1 Yb1 O3 76.24(15) 2_656 . ?
O1 Yb1 O3 72.09(15) . . ?
N2 Yb1 O3 72.93(14) 2_646 . ?
N2 Yb1 O3 122.80(14) 1_545 . ?
O2 Yb1 O3 52.33(15) . . ?
O2 Yb1 O3 140.45(16) 2_656 . ?
N1 Yb1 O3 107.98(12) 1_545 . ?
O1 Yb1 O3 72.09(15) 2_656 2_656 ?
O1 Yb1 O3 76.24(15) . 2_656 ?
N2 Yb1 O3 122.80(14) 2_646 2_656 ?
N2 Yb1 O3 72.93(14) 1_545 2_656 ?
O2 Yb1 O3 140.45(16) . 2_656 ?
O2 Yb1 O3 52.33(15) 2_656 2_656 ?
N1 Yb1 O3 107.98(12) 1_545 2_656 ?
O3 Yb1 O3 144.0(2) . 2_656 ?
O1 Yb1 C2 27.97(8) 2_656 . ?
O1 Yb1 C2 27.97(8) . . ?
N2 Yb1 C2 113.70(9) 2_646 . ?
N2 Yb1 C2 113.70(9) 1_545 . ?
O2 Yb1 C2 105.01(11) . . ?
O2 Yb1 C2 105.01(11) 2_656 . ?
N1 Yb1 C2 180.0 1_545 . ?
O3 Yb1 C2 72.02(12) . . ?
O3 Yb1 C2 72.02(12) 2_656 . ?
O1 Yb1 C6 80.94(15) 2_656 . ?
O1 Yb1 C6 96.26(14) . . ?
N2 Yb1 C6 83.63(16) 2_646 . ?
N2 Yb1 C6 97.64(16) 1_545 . ?
O2 Yb1 C6 25.98(16) . . ?
O2 Yb1 C6 155.94(17) 2_656 . ?
N1 Yb1 C6 91.57(10) 1_545 . ?
O3 Yb1 C6 26.35(16) . . ?
O3 Yb1 C6 151.55(17) 2_656 . ?
C2 Yb1 C6 88.43(10) . . ?
O1 Yb1 C6 96.26(15) 2_656 2_656 ?
O1 Yb1 C6 80.94(15) . 2_656 ?
N2 Yb1 C6 97.64(16) 2_646 2_656 ?
N2 Yb1 C6 83.63(16) 1_545 2_656 ?
O2 Yb1 C6 155.94(17) . 2_656 ?
O2 Yb1 C6 25.98(16) 2_656 2_656 ?
N1 Yb1 C6 91.57(10) 1_545 2_656 ?
O3 Yb1 C6 151.55(17) . 2_656 ?
O3 Yb1 C6 26.35(16) 2_656 2_656 ?
C2 Yb1 C6 88.43(10) . 2_656 ?
C6 Yb1 C6 176.9(2) . 2_656 ?
C1 N1 C1 119.7(5) . 2_656 ?
C1 N1 Yb1 120.1(3) . 1_565 ?
C1 N1 Yb1 120.1(2) 2_656 1_565 ?
C4 N2 C7 118.7(4) . . ?
C4 N2 Yb1 121.5(3) . 1_565 ?
C7 N2 Yb1 119.7(3) . 1_565 ?
C2 O1 Yb1 90.6(3) . . ?
C6 O2 Yb1 97.4(4) . . ?
C6 O3 Yb1 90.6(3) . . ?
N1 C1 C5 121.9(4) . . ?
N1 C1 C4 116.1(4) . . ?
C5 C1 C4 122.0(4) . . ?
O1 C2 O1 122.9(7) 2_656 . ?
O1 C2 C3 118.6(3) 2_656 . ?
O1 C2 C3 118.6(3) . . ?
O1 C2 Yb1 61.4(3) 2_656 . ?
O1 C2 Yb1 61.4(3) . . ?
C3 C2 Yb1 180.0 . . ?
C5 C3 C5 120.8(6) . 2_656 ?
C5 C3 C2 119.6(3) . . ?
C5 C3 C2 119.6(3) 2_656 . ?
N2 C4 C8 121.7(4) . . ?
N2 C4 C1 115.9(3) . . ?
C8 C4 C1 122.5(4) . . ?
C3 C5 C1 117.8(4) . . ?
O2 C6 O3 119.6(6) . . ?
O2 C6 Yb1 56.6(3) . . ?
O3 C6 Yb1 63.0(3) . . ?
N2 C7 C10 122.8(4) . . ?
C4 C8 C9 119.1(4) . . ?
C10 C9 C8 119.7(4) . . ?
C7 C10 C9 118.0(4) . . ?
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
Yb1 O1 2.346(3) 2_656 ?
Yb1 O1 2.346(3) . ?
Yb1 N2 2.418(4) 2_646 ?
Yb1 N2 2.418(4) 1_545 ?
Yb1 O2 2.365(4) . ?
Yb1 O2 2.365(4) 2_656 ?
Yb1 N1 2.462(5) 1_545 ?
Yb1 O3 2.504(5) . ?
Yb1 O3 2.504(5) 2_656 ?
Yb1 C2 2.670(7) . ?
Yb1 C6 2.809(6) . ?
Yb1 C6 2.809(6) 2_656 ?
N1 C1 1.343(5) . ?
N1 C1 1.343(5) 2_656 ?
N1 Yb1 2.462(5) 1_565 ?
N2 C4 1.351(6) . ?
N2 C7 1.350(6) . ?
N2 Yb1 2.419(4) 1_565 ?
O1 C2 1.252(5) . ?
O2 C6 1.241(7) . ?
O3 C6 1.247(8) . ?
C1 C5 1.399(5) . ?
C1 C4 1.489(6) . ?
C2 O1 1.252(5) 2_656 ?
C2 C3 1.515(8) . ?
C3 C5 1.385(5) . ?
C3 C5 1.385(5) 2_656 ?
C4 C8 1.387(6) . ?
C7 C10 1.389(7) . ?
C8 C9 1.392(7) . ?
C9 C10 1.385(7) . ?
