#------------------------------------------------------------------------------
#$Date: 2021-02-05 00:57:47 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261599 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/14/7241435.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_7241435
loop_
_publ_author_name
'Xue, Zhen-Zhen'
'Li, Xin-Yu'
'Xu, Lei'
'Han, Song-De'
'Pan, Jie'
'Wang, Guo-Ming'
_publ_section_title
;
 Novel silver(i) cluster-based coordination polymers as efficient
 luminescent thermometers
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              56
_journal_page_last               63
_journal_paper_doi               10.1039/D0CE01507E
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C19 H11 Ag3 I N9'
_chemical_formula_weight         815.88
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-11-05 deposited with the CCDC.	2020-11-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.363(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.8663(11)
_cell_length_b                   7.3955(8)
_cell_length_c                   20.839(2)
_cell_measurement_reflns_used    1721
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.3320
_cell_measurement_theta_min      2.9610
_cell_volume                     1996.8(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_unetI/netI     0.0919
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            6879
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.193
_diffrn_reflns_theta_max         25.193
_diffrn_reflns_theta_min         2.829
_exptl_absorpt_coefficient_mu    4.490
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74152
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.714
_exptl_crystal_description       strip-shaped
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.550
_refine_diff_density_min         -0.941
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3587
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0513
_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)+(0.0407P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1334
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2203
_reflns_number_total             3587
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01507e2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7241434--7241435.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7241435
_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.
;
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
Ag1 Ag 0.19891(7) 0.62885(15) 0.41762(5) 0.0509(3) Uani 1 1 d . . . . .
Ag2 Ag 0.06140(7) 0.36505(15) 0.20467(5) 0.0531(3) Uani 1 1 d . . . . .
Ag3 Ag -0.02889(8) 0.22305(17) -0.14204(5) 0.0626(4) Uani 1 1 d . . . . .
I1 I 0.09665(6) 0.12045(12) 0.31807(4) 0.0462(3) Uani 1 1 d . . . . .
C1 C 0.4848(9) 0.7561(18) 0.5616(5) 0.051(4) Uani 1 1 d . . . . .
H1A H 0.4646 0.7665 0.5972 0.061 Uiso 1 1 calc R U . . .
C2 C 0.5858(9) 0.7914(16) 0.5814(6) 0.044(3) Uani 1 1 d . . . . .
H2A H 0.6342 0.8176 0.6299 0.053 Uiso 1 1 calc R U . . .
C3 C 0.6127(9) 0.7866(18) 0.5275(6) 0.050(3) Uani 1 1 d . . . . .
H3A H 0.6796 0.8159 0.5385 0.060 Uiso 1 1 calc R U . . .
C4 C 0.5409(8) 0.7388(16) 0.4571(5) 0.042(3) Uani 1 1 d . . . . .
H4A H 0.5588 0.7332 0.4202 0.051 Uiso 1 1 calc R U . . .
C5 C 0.4438(8) 0.6998(17) 0.4424(5) 0.042(3) Uani 1 1 d . . . . .
C6 C 0.3656(7) 0.6352(15) 0.3695(5) 0.031(3) Uani 1 1 d . . . . .
C7 C 0.2932(8) 0.5395(15) 0.2624(5) 0.033(3) Uani 1 1 d . . . . .
C8 C 0.2628(7) 0.4864(15) 0.1858(5) 0.034(3) Uani 1 1 d . . . . .
C9 C 0.3240(8) 0.5222(16) 0.1535(5) 0.041(3) Uani 1 1 d . . . . .
H9A H 0.3898 0.5707 0.1810 0.049 Uiso 1 1 calc R U . . .
C10 C 0.2843(8) 0.4840(16) 0.0797(5) 0.040(3) Uani 1 1 d . . . . .
H10A H 0.3217 0.5131 0.0561 0.047 Uiso 1 1 calc R U . . .
C11 C 0.1908(8) 0.4038(16) 0.0418(5) 0.038(3) Uani 1 1 d . . . . .
H11A H 0.1641 0.3756 -0.0077 0.046 Uiso 1 1 calc R U . . .
C12 C 0.1345(8) 0.3636(16) 0.0775(5) 0.038(3) Uani 1 1 d . . . . .
C13 C 0.0351(8) 0.2739(15) 0.0436(5) 0.035(3) Uani 1 1 d . . . . .
C14 C -0.1066(7) 0.1579(14) -0.0308(5) 0.032(3) Uani 1 1 d . . . . .
C15 C -0.1945(8) 0.0904(15) -0.1011(5) 0.034(3) Uani 1 1 d . . . . .
C16 C -0.2848(8) 0.0293(16) -0.1039(6) 0.043(3) Uani 1 1 d . . . . .
H16A H -0.2913 0.0236 -0.0618 0.051 Uiso 1 1 calc R U . . .
C17 C -0.3633(8) -0.0220(18) -0.1708(6) 0.049(3) Uani 1 1 d . . . . .
H17A H -0.4258 -0.0589 -0.1750 0.059 Uiso 1 1 calc R U . . .
C18 C -0.3518(9) -0.0201(18) -0.2316(6) 0.050(3) Uani 1 1 d . . . . .
H18A H -0.4053 -0.0537 -0.2777 0.060 Uiso 1 1 calc R U . . .
C19 C -0.2587(8) 0.0330(17) -0.2220(5) 0.045(3) Uani 1 1 d . . . . .
H19A H -0.2480 0.0263 -0.2623 0.054 Uiso 1 1 calc R U . . .
N1 N 0.4142(6) 0.7074(14) 0.4934(5) 0.042(2) Uani 1 1 d . . . . .
N2 N 0.2677(6) 0.5978(13) 0.3527(4) 0.039(2) Uani 1 1 d . . . . .
N3 N 0.2213(6) 0.5376(15) 0.2823(4) 0.044(3) Uani 1 1 d . . . . .
N4 N 0.3857(6) 0.5994(12) 0.3145(4) 0.032(2) Uani 1 1 d . . . . .
N5 N 0.1722(6) 0.4040(13) 0.1483(4) 0.036(2) Uani 1 1 d . . . . .
N6 N -0.0139(6) 0.2464(13) 0.0812(4) 0.036(2) Uani 1 1 d . . . . .
N7 N -0.1060(6) 0.1652(12) 0.0342(4) 0.030(2) Uani 1 1 d . . . . .
N8 N -0.0212(6) 0.2270(12) -0.0275(4) 0.032(2) Uani 1 1 d . . . . .
N9 N -0.1810(6) 0.0944(13) -0.1584(4) 0.037(2) 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'
Ag Ag -0.8971 1.1015 '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'
I I -0.4742 1.8119 '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'
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
N2 Ag1 N7 170.1(3) . 2 ?
N6 Ag2 N5 66.6(3) . . ?
N6 Ag2 N3 132.8(3) . . ?
N5 Ag2 N3 66.4(3) . . ?
N6 Ag2 I1 117.4(2) . . ?
N5 Ag2 I1 125.64(19) . . ?
N3 Ag2 I1 93.4(2) . . ?
N6 Ag2 I1 98.6(2) . 2 ?
N5 Ag2 I1 122.0(2) . 2 ?
N3 Ag2 I1 102.4(2) . 2 ?
I1 Ag2 I1 111.25(3) . 2 ?
N6 Ag2 Ag3 90.7(2) . 3_565 ?
N5 Ag2 Ag3 72.7(2) . 3_565 ?
N3 Ag2 Ag3 71.7(2) . 3_565 ?
I1 Ag2 Ag3 150.25(4) . 3_565 ?
I1 Ag2 Ag3 50.86(3) 2 3_565 ?
N9 Ag3 N8 73.2(3) . . ?
N9 Ag3 I1 156.6(2) . 4_565 ?
N8 Ag3 I1 128.8(2) . 4_565 ?
N9 Ag3 Ag2 112.5(2) . 3_565 ?
N8 Ag3 Ag2 108.8(2) . 3_565 ?
I1 Ag3 Ag2 56.98(3) 4_565 3_565 ?
Ag3 I1 Ag2 96.48(4) 4_566 . ?
Ag3 I1 Ag2 72.16(4) 4_566 2_545 ?
Ag2 I1 Ag2 118.99(3) . 2_545 ?
N1 C1 C2 122.9(11) . . ?
N1 C1 H1A 118.6 . . ?
C2 C1 H1A 118.6 . . ?
C3 C2 C1 117.8(10) . . ?
C3 C2 H2A 121.1 . . ?
C1 C2 H2A 121.1 . . ?
C2 C3 C4 119.9(11) . . ?
C2 C3 H3A 120.1 . . ?
C4 C3 H3A 120.1 . . ?
C5 C4 C3 118.8(11) . . ?
C5 C4 H4A 120.6 . . ?
C3 C4 H4A 120.6 . . ?
N1 C5 C4 122.8(9) . . ?
N1 C5 C6 115.7(10) . . ?
C4 C5 C6 121.3(10) . . ?
N4 C6 N2 113.6(9) . . ?
N4 C6 C5 123.5(9) . . ?
N2 C6 C5 122.8(9) . . ?
N3 C7 N4 114.4(8) . . ?
N3 C7 C8 117.9(9) . . ?
N4 C7 C8 127.6(9) . . ?
N5 C8 C9 120.9(9) . . ?
N5 C8 C7 116.3(9) . . ?
C9 C8 C7 122.8(9) . . ?
C10 C9 C8 118.4(10) . . ?
C10 C9 H9A 120.8 . . ?
C8 C9 H9A 120.8 . . ?
C11 C10 C9 119.7(10) . . ?
C11 C10 H10A 120.2 . . ?
C9 C10 H10A 120.2 . . ?
C10 C11 C12 119.6(9) . . ?
C10 C11 H11A 120.2 . . ?
C12 C11 H11A 120.2 . . ?
N5 C12 C11 120.4(10) . . ?
N5 C12 C13 114.7(10) . . ?
C11 C12 C13 124.9(9) . . ?
N6 C13 N8 112.9(9) . . ?
N6 C13 C12 120.6(9) . . ?
N8 C13 C12 126.2(10) . . ?
N8 C14 N7 113.1(8) . . ?
N8 C14 C15 122.1(9) . . ?
N7 C14 C15 124.7(9) . . ?
N9 C15 C16 123.2(9) . . ?
N9 C15 C14 115.9(9) . . ?
C16 C15 C14 120.9(9) . . ?
C17 C16 C15 117.3(10) . . ?
C17 C16 H16A 121.4 . . ?
C15 C16 H16A 121.4 . . ?
C18 C17 C16 121.0(11) . . ?
C18 C17 H17A 119.5 . . ?
C16 C17 H17A 119.5 . . ?
C19 C18 C17 116.8(10) . . ?
C19 C18 H18A 121.6 . . ?
C17 C18 H18A 121.6 . . ?
N9 C19 C18 124.5(11) . . ?
N9 C19 H19A 117.7 . . ?
C18 C19 H19A 117.7 . . ?
C5 N1 C1 117.7(10) . . ?
C6 N2 N3 105.1(8) . . ?
C6 N2 Ag1 128.6(7) . . ?
N3 N2 Ag1 126.3(7) . . ?
C7 N3 N2 106.0(8) . . ?
C7 N3 Ag2 117.7(7) . . ?
N2 N3 Ag2 133.9(7) . . ?
C7 N4 C6 100.8(8) . . ?
C8 N5 C12 120.8(9) . . ?
C8 N5 Ag2 119.6(6) . . ?
C12 N5 Ag2 119.1(7) . . ?
C13 N6 N7 106.9(7) . . ?
C13 N6 Ag2 118.3(7) . . ?
N7 N6 Ag2 134.4(6) . . ?
C14 N7 N6 104.3(8) . . ?
C14 N7 Ag1 142.8(7) . 2_545 ?
N6 N7 Ag1 112.2(6) . 2_545 ?
C14 N8 C13 102.6(8) . . ?
C14 N8 Ag3 111.9(6) . . ?
C13 N8 Ag3 145.5(7) . . ?
C15 N9 C19 116.9(9) . . ?
C15 N9 Ag3 116.8(7) . . ?
C19 N9 Ag3 126.2(7) . . ?
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
Ag1 N2 2.070(9) . ?
Ag1 N7 2.085(8) 2 ?
Ag2 N6 2.411(8) . ?
Ag2 N5 2.465(9) . ?
Ag2 N3 2.475(9) . ?
Ag2 I1 2.8138(13) . ?
Ag2 I1 2.8672(13) 2 ?
Ag2 Ag3 3.2554(17) 3_565 ?
Ag3 N9 2.319(9) . ?
Ag3 N8 2.333(8) . ?
Ag3 I1 2.6524(13) 4_565 ?
Ag3 Ag2 3.2554(17) 3_565 ?
I1 Ag3 2.6524(13) 4_566 ?
I1 Ag2 2.8672(14) 2_545 ?
C1 N1 1.338(12) . ?
C1 C2 1.372(16) . ?
C1 H1A 0.9300 . ?
C2 C3 1.366(15) . ?
C2 H2A 0.9300 . ?
C3 C4 1.371(14) . ?
C3 H3A 0.9300 . ?
C4 C5 1.353(15) . ?
C4 H4A 0.9300 . ?
C5 N1 1.335(13) . ?
C5 C6 1.467(13) . ?
C6 N4 1.346(12) . ?
C6 N2 1.347(13) . ?
C7 N3 1.323(12) . ?
C7 N4 1.342(12) . ?
C7 C8 1.481(13) . ?
C8 N5 1.328(12) . ?
C8 C9 1.398(14) . ?
C9 C10 1.380(13) . ?
C9 H9A 0.9300 . ?
C10 C11 1.354(14) . ?
C10 H10A 0.9300 . ?
C11 C12 1.397(14) . ?
C11 H11A 0.9300 . ?
C12 N5 1.329(12) . ?
C12 C13 1.450(14) . ?
C13 N6 1.321(13) . ?
C13 N8 1.342(12) . ?
C14 N8 1.338(13) . ?
C14 N7 1.353(12) . ?
C14 C15 1.492(13) . ?
C15 N9 1.306(12) . ?
C15 C16 1.390(15) . ?
C16 C17 1.362(13) . ?
C16 H16A 0.9300 . ?
C17 C18 1.360(15) . ?
C17 H17A 0.9300 . ?
C18 C19 1.356(15) . ?
C18 H18A 0.9300 . ?
C19 N9 1.340(12) . ?
C19 H19A 0.9300 . ?
N2 N3 1.355(11) . ?
N6 N7 1.371(11) . ?
N7 Ag1 2.085(8) 2_545 ?
