#------------------------------------------------------------------------------
#$Date: 2023-07-05 12:46:41 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284902 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/92/1569218.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_1569218
loop_
_publ_author_name
'Yan, Fei-Fei'
'Jiang, Wen-Jing'
'Yao, Nian-Tao'
'Mao, Pan-Dong'
'Zhao, Liang'
'Sun, Hui-Ying'
'Meng, Yin-Shan'
'Liu, Tao'
_publ_section_title
;
 Manipulating fluorescence by photo-switched spin-state conversions in an
 iron(ii)-based SCO-MOF.
;
_journal_issue                   25
_journal_name_full               'Chemical science'
_journal_page_first              6936
_journal_page_last               6942
_journal_paper_doi               10.1039/d3sc01217d
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         '0.25(C128 H84 Ag8 Fe4 N28), 2(C2 O)'
_chemical_formula_sum            'C36 H0.25 Ag2 Fe N7 O2'
_chemical_formula_weight         855.19
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-12-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-11-09 deposited with the CCDC.	2023-05-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.59
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8993(6)
_cell_length_b                   18.8352(12)
_cell_length_c                   20.4134(16)
_cell_measurement_reflns_used    3984
_cell_measurement_temperature    60(2)
_cell_measurement_theta_max      25.92
_cell_measurement_theta_min      2.58
_cell_volume                     3339.4(4)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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      60.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.986
_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  0.0308
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            11537
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.631
_diffrn_reflns_theta_min         2.392
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.632
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6482
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0766 before and 0.0434 after correction.
The Ratio of minimum to maximum transmission is 0.8694.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1605
_refine_diff_density_max         1.743
_refine_diff_density_min         -1.585
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         3840
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0710
_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)+(0.1122P)²+26.5274P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1995
_refine_ls_wR_factor_ref         0.2202
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2811
_reflns_number_total             3840
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc01217d2.cif
_cod_data_source_block           60K
_cod_depositor_comments
'Adding full bibliography for 1569218--1569223.cif.'
_cod_database_code               1569218
_shelx_shelxl_version_number     2016/6
_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
2. Restrained distances
 C18-C19
 1.55 with sigma of 0.01
 C19-O1
 1.35 with sigma of 0.01
 C18-O1
 2.45 with sigma of 0.01
 O1-O1_$1
 3 with sigma of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C7(H7), C13(H13), C9(H9), C4(H4), C6(H6), C10(H10), C3(H3),
 C15(H15), C16(H16), C17(H17)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Ag2 Ag 0.500000 0.000000 0.500000 0.0480(3) Uani 1 2 d S T P . .
Ag1 Ag 1.000000 0.20938(6) 0.750000 0.0883(4) Uani 1 2 d S T P . .
Fe1 Fe 0.750000 0.250000 0.500000 0.0516(4) Uani 1 2 d S T P . .
N1 N 0.6025(8) 0.3074(3) 0.5464(3) 0.0576(17) Uani 1 1 d . . . . .
N4 N 0.000000 0.5232(5) 0.750000 0.053(2) Uani 1 2 d S T P . .
N2 N 0.6224(8) 0.1601(4) 0.5030(3) 0.0589(16) Uani 1 1 d . . . . .
N3 N 0.8773(9) 0.2255(4) 0.5921(4) 0.069(2) Uani 1 1 d . . . . .
C2 C 0.5704(9) 0.1043(4) 0.5051(4) 0.0553(18) Uani 1 1 d . . . . .
C8 C 0.3022(9) 0.4164(4) 0.6498(4) 0.0528(17) Uani 1 1 d . . . . .
C5 C 0.4083(9) 0.3797(4) 0.6148(4) 0.0532(17) Uani 1 1 d . . . . .
C11 C 0.1003(10) 0.4861(4) 0.7173(4) 0.0523(17) Uani 1 1 d . . . . .
C12 C 0.2461(11) 0.5158(4) 0.7139(4) 0.058(2) Uani 1 1 d . . . . .
H12 H 0.276152 0.560211 0.734866 0.070 Uiso 1 1 calc R . . . .
C7 C 0.4524(10) 0.3035(4) 0.5258(4) 0.0560(19) Uani 1 1 d . . . . .
H7 H 0.411534 0.275184 0.487590 0.067 Uiso 1 1 calc R . . . .
C13 C 0.3414(10) 0.4820(4) 0.6816(4) 0.059(2) Uani 1 1 d . . . . .
H13 H 0.437640 0.503069 0.680127 0.071 Uiso 1 1 calc R . . . .
C14 C 0.000000 0.5988(6) 0.750000 0.069(3) Uani 1 2 d S T P . .
C9 C 0.1613(9) 0.3874(4) 0.6530(4) 0.0600(19) Uani 1 1 d . . . . .
H9 H 0.132001 0.342793 0.632562 0.072 Uiso 1 1 calc R . . . .
C4 C 0.5660(10) 0.3843(5) 0.6347(4) 0.064(2) Uani 1 1 d . . . . .
H4 H 0.611147 0.413051 0.672026 0.076 Uiso 1 1 calc R . . . .
C6 C 0.3513(10) 0.3383(4) 0.5568(4) 0.0559(18) Uani 1 1 d . . . . .
H6 H 0.243564 0.334609 0.539313 0.067 Uiso 1 1 calc R . . . .
C10 C 0.0627(10) 0.4225(4) 0.6855(4) 0.061(2) Uani 1 1 d . . . . .
H10 H -0.034480 0.401782 0.685888 0.073 Uiso 1 1 calc R . . . .
C3 C 0.6583(10) 0.3474(5) 0.6007(5) 0.071(3) Uani 1 1 d . . . . .
H3 H 0.766790 0.350443 0.616295 0.085 Uiso 1 1 calc R . . . .
C1 C 0.9290(14) 0.2145(5) 0.6477(5) 0.080(3) Uani 1 1 d . . . . .
C15 C 0.0036(14) 0.6361(5) 0.8085(5) 0.083(3) Uani 1 1 d . . . . .
H15 H 0.007245 0.611026 0.849137 0.100 Uiso 1 1 calc R . . . .
C16 C 0.0021(19) 0.7082(5) 0.8087(6) 0.114(5) Uani 1 1 d . . . . .
H16 H 0.002518 0.733114 0.849176 0.136 Uiso 1 1 calc R . . . .
C17 C 0.000000 0.7453(10) 0.750000 0.143(10) Uani 1 2 d S T P . .
H17 H 0.000002 0.795761 0.750001 0.172 Uiso 1 2 calc RS T P . .
C19 C 0.901(3) 0.0447(12) 0.5276(14) 0.224(11) Uiso 1 1 d D . . . .
C18 C 0.797(2) -0.0087(9) 0.4835(10) 0.137(6) Uiso 1 1 d D . . . .
O1 O 1.027(3) 0.024(2) 0.5715(8) 0.68(4) Uiso 1 1 d D . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
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
C2 Ag2 C2 180.00(13) 5_656 . ?
C1 Ag1 C1 174.6(6) 2_756 . ?
N1 Fe1 N1 180.0 7_656 . ?
N2 Fe1 N1 89.6(2) . 7_656 ?
N2 Fe1 N1 90.4(2) . . ?
N2 Fe1 N1 89.6(2) 7_656 . ?
N2 Fe1 N1 90.4(2) 7_656 7_656 ?
N2 Fe1 N2 180.0 7_656 . ?
N3 Fe1 N1 88.6(3) . . ?
N3 Fe1 N1 88.6(3) 7_656 7_656 ?
N3 Fe1 N1 91.4(3) . 7_656 ?
N3 Fe1 N1 91.4(3) 7_656 . ?
N3 Fe1 N2 89.2(3) 7_656 7_656 ?
N3 Fe1 N2 90.8(3) 7_656 . ?
N3 Fe1 N2 89.2(3) . . ?
N3 Fe1 N2 90.8(3) . 7_656 ?
N3 Fe1 N3 180.0 7_656 . ?
C7 N1 Fe1 121.7(5) . . ?
C7 N1 C3 117.6(7) . . ?
C3 N1 Fe1 120.7(6) . . ?
C11 N4 C11 120.6(9) 2_556 . ?
C11 N4 C14 119.7(4) . . ?
C11 N4 C14 119.7(4) 2_556 . ?
C2 N2 Fe1 170.0(7) . . ?
C1 N3 Fe1 169.3(8) . . ?
N2 C2 Ag2 171.4(6) . . ?
C13 C8 C5 121.0(7) . . ?
C9 C8 C5 121.5(7) . . ?
C9 C8 C13 117.5(7) . . ?
C4 C5 C8 123.2(7) . . ?
C4 C5 C6 115.9(7) . . ?
C6 C5 C8 120.9(7) . . ?
N4 C11 C12 120.2(7) . . ?
C10 C11 N4 122.9(7) . . ?
C10 C11 C12 116.8(7) . . ?
C13 C12 C11 121.0(7) . . ?
N1 C7 C6 123.4(7) . . ?
C12 C13 C8 121.6(8) . . ?
C15 C14 N4 120.6(6) . . ?
C15 C14 N4 120.6(6) 2_556 . ?
C15 C14 C15 118.7(12) 2_556 . ?
C10 C9 C8 120.9(7) . . ?
C3 C4 C5 120.2(7) . . ?
C7 C6 C5 119.8(8) . . ?
C11 C10 C9 122.1(8) . . ?
N1 C3 C4 123.1(8) . . ?
N3 C1 Ag1 170.3(10) . . ?
C16 C15 C14 120.9(9) . . ?
C15 C16 C17 120.1(11) . . ?
C16 C17 C16 119.3(15) . 2_556 ?
O1 C19 C18 121.4(13) . . ?
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
Ag2 C2 2.058(8) 5_656 ?
Ag2 C2 2.058(8) . ?
Ag1 C1 2.047(11) 2_756 ?
Ag1 C1 2.047(11) . ?
Fe1 N1 2.081(6) . ?
Fe1 N1 2.081(6) 7_656 ?
Fe1 N2 2.048(7) 7_656 ?
Fe1 N2 2.048(7) . ?
Fe1 N3 2.026(9) . ?
Fe1 N3 2.026(9) 7_656 ?
N1 C7 1.313(10) . ?
N1 C3 1.343(10) . ?
N4 C11 1.410(9) 2_556 ?
N4 C11 1.410(9) . ?
N4 C14 1.425(15) . ?
N2 C2 1.152(10) . ?
N3 C1 1.147(13) . ?
C8 C5 1.474(11) . ?
C8 C13 1.405(10) . ?
C8 C9 1.382(11) . ?
C5 C4 1.376(12) . ?
C5 C6 1.417(10) . ?
C11 C12 1.430(12) . ?
C11 C10 1.369(11) . ?
C12 C13 1.343(11) . ?
C7 C6 1.372(11) . ?
C14 C15 1.379(10) 2_556 ?
C14 C15 1.379(10) . ?
C9 C10 1.378(11) . ?
C4 C3 1.374(11) . ?
C15 C16 1.357(14) . ?
C16 C17 1.384(13) . ?
C19 C18 1.523(10) . ?
C19 O1 1.333(10) . ?
