#------------------------------------------------------------------------------
#$Date: 2023-07-05 12:46:41 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284902 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/92/1569219.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_1569219
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 H21 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                 102.50
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9674(11)
_cell_length_b                   19.1331(19)
_cell_length_c                   20.710(2)
_cell_measurement_reflns_used    3558
_cell_measurement_temperature    270(2)
_cell_measurement_theta_max      24.81
_cell_measurement_theta_min      2.56
_cell_volume                     3469.1(6)
_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      270.0
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.979
_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  0.0344
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11436
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.476
_diffrn_reflns_theta_min         2.355
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.573
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6510
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0615 before and 0.0383 after correction. The Ratio of minimum to maximum transmission is 0.8734. The λ/2 correction factor is Not present.'
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1688
_refine_diff_density_max         0.920
_refine_diff_density_min         -1.173
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         3515
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0610
_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)+(0.0833P)²+12.5098P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1596
_refine_ls_wR_factor_ref         0.1829
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2351
_reflns_number_total             3515
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc01217d2.cif
_cod_data_source_block           270K
_cod_depositor_comments
'Adding full bibliography for 1569218--1569223.cif.'
_cod_original_cell_volume        3469.0(7)
_cod_database_code               1569219
_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
3.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C4(H4), C13(H13), C6(H6), C12(H12), C10(H10), C3(H3),
 C15(H15), C17(H17), C16(H16)
;
_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
Ag1 Ag 0.000000 0.500000 0.500000 0.0756(3) Uani 1 2 d S T P . .
Ag2 Ag 0.000000 0.21221(6) 0.250000 0.1277(5) Uani 1 2 d S T P . .
Fe1 Fe 0.250000 0.250000 0.500000 0.0610(4) Uani 1 2 d S T P . .
N1 N 0.4048(7) 0.3089(3) 0.4514(3) 0.0698(15) Uani 1 1 d . . . . .
N3 N 0.1165(7) 0.3431(3) 0.5038(3) 0.0736(16) Uani 1 1 d . . . . .
N4 N 1.000000 0.5232(4) 0.250000 0.077(2) Uani 1 2 d S T P . .
N2 N 0.1142(8) 0.2255(3) 0.4051(3) 0.0830(18) Uani 1 1 d . . . . .
C1 C 0.0710(9) 0.3980(3) 0.5055(3) 0.0705(18) Uani 1 1 d . . . . .
C5 C 0.5978(9) 0.3804(3) 0.3836(3) 0.0710(19) Uani 1 1 d . . . . .
C8 C 0.7014(8) 0.4169(3) 0.3486(3) 0.0699(18) Uani 1 1 d . . . . .
C11 C 0.9006(9) 0.4876(3) 0.2829(3) 0.0702(18) Uani 1 1 d . . . . .
C7 C 0.5518(11) 0.3057(4) 0.4706(4) 0.081(2) Uani 1 1 d . . . . .
H7 H 0.591916 0.278901 0.507796 0.097 Uiso 1 1 calc R . . . .
C9 C 0.6622(10) 0.4800(4) 0.3175(4) 0.085(2) Uani 1 1 d . . . . .
H9 H 0.567338 0.499426 0.317930 0.102 Uiso 1 1 calc R . . . .
C14 C 1.000000 0.5962(6) 0.250000 0.095(4) Uani 1 2 d S T P . .
C4 C 0.4408(9) 0.3842(4) 0.3635(4) 0.088(2) Uani 1 1 d . . . . .
H4 H 0.397069 0.410781 0.326625 0.106 Uiso 1 1 calc R . . . .
C13 C 0.8427(9) 0.3901(4) 0.3454(4) 0.082(2) Uani 1 1 d . . . . .
H13 H 0.871643 0.347124 0.365209 0.099 Uiso 1 1 calc R . . . .
C6 C 0.6536(9) 0.3394(4) 0.4395(4) 0.081(2) Uani 1 1 d . . . . .
H6 H 0.758246 0.334783 0.455624 0.097 Uiso 1 1 calc R . . . .
C12 C 0.9415(9) 0.4239(4) 0.3144(4) 0.080(2) Uani 1 1 d . . . . .
H12 H 1.036461 0.404419 0.314262 0.095 Uiso 1 1 calc R . . . .
C10 C 0.7600(10) 0.5153(4) 0.2855(4) 0.087(2) Uani 1 1 d . . . . .
H10 H 0.730585 0.558154 0.265507 0.104 Uiso 1 1 calc R . . . .
C2 C 0.0678(13) 0.2168(4) 0.3497(4) 0.105(3) Uani 1 1 d . . . . .
C3 C 0.3487(10) 0.3488(4) 0.3977(4) 0.098(3) Uani 1 1 d . . . . .
H3 H 0.243331 0.352470 0.383219 0.118 Uiso 1 1 calc R . . . .
C15 C 1.0077(14) 0.6330(5) 0.3074(5) 0.127(4) Uani 1 1 d . . . . .
H15 H 1.014500 0.609339 0.347125 0.152 Uiso 1 1 calc R . . . .
C17 C 1.000000 0.7412(9) 0.250000 0.218(13) Uani 1 2 d S T P . .
H17 H 1.000002 0.789822 0.249999 0.261 Uiso 1 2 calc RS T P . .
C16 C 1.005(2) 0.7049(6) 0.3064(7) 0.210(9) Uani 1 1 d . . . . .
H16 H 1.007433 0.729083 0.345504 0.252 Uiso 1 1 calc R . . . .
C19 C 0.306(3) 0.519(3) 0.448(2) 0.67(5) Uiso 1 1 d D . . . .
O1 O 0.391(4) 0.557(2) 0.4145(15) 0.56(2) Uiso 1 1 d D . . . .
C18 C 0.397(3) 0.4821(13) 0.5111(12) 0.263(11) 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
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'
Ag Ag -0.8971 1.1015 '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'
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
C1 Ag1 C1 180.0 . 5_566 ?
C2 Ag2 C2 175.1(5) . 2 ?
N1 Fe1 N1 180.0 7_556 . ?
N3 Fe1 N1 90.2(2) . . ?
N3 Fe1 N1 89.8(2) 7_556 . ?
N3 Fe1 N1 89.8(2) . 7_556 ?
N3 Fe1 N1 90.2(2) 7_556 7_556 ?
N3 Fe1 N3 180.0 . 7_556 ?
N2 Fe1 N1 91.1(2) 7_556 . ?
N2 Fe1 N1 88.9(2) . . ?
N2 Fe1 N1 91.1(2) . 7_556 ?
N2 Fe1 N1 88.9(2) 7_556 7_556 ?
N2 Fe1 N3 89.7(2) . 7_556 ?
N2 Fe1 N3 89.7(2) 7_556 . ?
N2 Fe1 N3 90.3(2) . . ?
N2 Fe1 N3 90.3(2) 7_556 7_556 ?
N2 Fe1 N2 180.0 7_556 . ?
C7 N1 Fe1 122.6(4) . . ?
C7 N1 C3 116.9(6) . . ?
C3 N1 Fe1 120.5(5) . . ?
C1 N3 Fe1 167.3(6) . . ?
C11 N4 C11 122.1(8) 2_755 . ?
C14 N4 C11 119.0(4) . 2_755 ?
C14 N4 C11 119.0(4) . . ?
C2 N2 Fe1 165.7(8) . . ?
N3 C1 Ag1 173.6(6) . . ?
C4 C5 C8 122.5(6) . . ?
C4 C5 C6 116.0(6) . . ?
C6 C5 C8 121.5(7) . . ?
C9 C8 C5 121.5(6) . . ?
C9 C8 C13 116.5(6) . . ?
C13 C8 C5 122.0(6) . . ?
C12 C11 N4 121.3(7) . . ?
C10 C11 N4 120.7(6) . . ?
C10 C11 C12 117.9(7) . . ?
N1 C7 H7 117.8 . . ?
N1 C7 C6 124.4(7) . . ?
C6 C7 H7 117.8 . . ?
C8 C9 H9 119.1 . . ?
C8 C9 C10 121.8(7) . . ?
C10 C9 H9 119.1 . . ?
C15 C14 N4 121.0(6) . . ?
C15 C14 N4 121.0(6) 2_755 . ?
C15 C14 C15 118.1(12) . 2_755 ?
C5 C4 H4 119.8 . . ?
C3 C4 C5 120.3(7) . . ?
C3 C4 H4 119.8 . . ?
C8 C13 H13 118.6 . . ?
C12 C13 C8 122.8(7) . . ?
C12 C13 H13 118.6 . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.5(7) . . ?
C7 C6 H6 120.2 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.2(7) . . ?
C13 C12 H12 119.9 . . ?
C11 C10 C9 120.7(7) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
N2 C2 Ag2 172.8(8) . . ?
N1 C3 C4 122.9(8) . . ?
N1 C3 H3 118.6 . . ?
C4 C3 H3 118.6 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.2(10) . . ?
C16 C15 H15 119.9 . . ?
C16 C17 H17 121.0 2_755 . ?
C16 C17 H17 121.0 . . ?
C16 C17 C16 118.0(16) 2_755 . ?
C15 C16 H16 119.2 . . ?
C17 C16 C15 121.7(12) . . ?
C17 C16 H16 119.2 . . ?
O1 C19 C18 115.4(12) . . ?
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 C1 2.048(6) . ?
Ag1 C1 2.048(6) 5_566 ?
Ag2 C2 2.025(9) . ?
Ag2 C2 2.025(9) 2 ?
Fe1 N1 2.195(5) . ?
Fe1 N1 2.195(5) 7_556 ?
Fe1 N3 2.156(5) 7_556 ?
Fe1 N3 2.156(5) . ?
Fe1 N2 2.128(7) 7_556 ?
Fe1 N2 2.128(7) . ?
N1 C7 1.293(9) . ?
N1 C3 1.353(9) . ?
N3 C1 1.131(7) . ?
N4 C11 1.410(8) . ?
N4 C11 1.410(8) 2_755 ?
N4 C14 1.395(13) . ?
N2 C2 1.144(10) . ?
C5 C8 1.472(9) . ?
C5 C4 1.381(10) . ?
C5 C6 1.398(9) . ?
C8 C9 1.378(9) . ?
C8 C13 1.382(10) . ?
C11 C12 1.392(9) . ?
C11 C10 1.380(11) . ?
C7 H7 0.9300 . ?
C7 C6 1.385(10) . ?
C9 H9 0.9300 . ?
C9 C10 1.384(10) . ?
C14 C15 1.371(10) 2_755 ?
C14 C15 1.370(10) . ?
C4 H4 0.9300 . ?
C4 C3 1.377(10) . ?
C13 H13 0.9300 . ?
C13 C12 1.366(10) . ?
C6 H6 0.9300 . ?
C12 H12 0.9300 . ?
C10 H10 0.9300 . ?
C3 H3 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.375(14) . ?
C17 H17 0.9300 . ?
C17 C16 1.351(15) . ?
C17 C16 1.351(15) 2_755 ?
C16 H16 0.9300 . ?
C19 O1 1.351(10) . ?
C19 C18 1.554(10) . ?
