#------------------------------------------------------------------------------
#$Date: 2019-07-04 03:16:03 +0300 (Thu, 04 Jul 2019) $
#$Revision: 216715 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/19/1551942.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_1551942
loop_
_publ_author_name
'Wang, Long-Fei'
'Zhuang, Wei-Man'
'Guo-Zhang, Huang'
'Chen, Yan-Cong'
'Qiu, Jiang-Zhen'
'Ni, Zhao-Ping'
'Tong, Ming-Liang'
_publ_section_title
;
 Spin-Crossover Modulation via Single-Crystal to Single-Crystal
 Photochemical [2+2] Reaction in Hofmann-Type Frameworks
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC02274K
_journal_year                    2019
_chemical_formula_moiety         'C28 H20 Ag2 Fe N8'
_chemical_formula_sum            'C28 H20 Ag2 Fe N8'
_chemical_formula_weight         740.11
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-11-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-02-18 deposited with the CCDC.    2019-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                89.779(8)
_cell_angle_beta                 126.671(7)
_cell_angle_gamma                92.338(6)
_cell_formula_units_Z            2
_cell_length_a                   8.6055(9)
_cell_length_b                   15.7668(9)
_cell_length_c                   12.7192(12)
_cell_measurement_reflns_used    6188
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.4800
_cell_measurement_theta_min      2.7770
_cell_volume                     1382.6(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1502
_diffrn_reflns_av_unetI/netI     0.1177
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13481
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        62.992
_diffrn_reflns_theta_max         62.992
_diffrn_reflns_theta_min         2.806
_exptl_absorpt_coefficient_mu    15.668
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.124
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.101
_exptl_transmission_factor_max   0.208
_exptl_transmission_factor_min   0.200
_refine_diff_density_max         2.788
_refine_diff_density_min         -1.705
_refine_diff_density_rms         0.322
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         4454
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1136
_refine_ls_R_factor_gt           0.0980
_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)+(0.1640P)²+13.0982P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2459
_refine_ls_wR_factor_ref         0.2651
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3575
_reflns_number_total             4454
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9sc02274k2.cif
_cod_data_source_block           a
_cod_database_code               1551942
_shelx_shelxl_version_number     2017/1
_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.
;
_shelx_estimated_absorpt_t_max   0.301
_shelx_estimated_absorpt_t_min   0.247
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C4) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(C8) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(N1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N1) \\sim Ueq, Uanis(N4) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C26) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C21(H21), C26(H26), C11(H11), C13(H13), C29(H29), C28(H28), C18(H18),
 C24(H24), C5(H5), C17(H17), C16(H16), C20(H20), C6(H6), C10(H10), C8(H8),
 C23(H23), C27(H27), C14(H14), C15(H15), C9(H9)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Ag1 Ag -0.47592(13) 0.70011(5) 0.19050(9) 0.0273(3) Uani 1 1 d . . .
Ag2 Ag -0.50543(13) 0.21124(5) 0.31847(9) 0.0273(4) Uani 1 1 d . . .
Fe2 Fe -0.500000 0.000000 0.000000 0.0195(6) Uani 1 2 d S T P
Fe1 Fe -0.500000 0.500000 0.500000 0.0180(6) Uani 1 2 d S T P
N1 N -0.4846(14) 0.5660(6) 0.3762(9) 0.020(2) Uani 1 1 d . U .
N6 N -0.2143(15) 0.5219(6) 0.6374(11) 0.022(2) Uani 1 1 d . . .
N3 N -0.4571(14) 0.3974(6) 0.4413(10) 0.023(2) Uani 1 1 d . . .
N4 N -0.5077(15) 0.0629(6) 0.1431(10) 0.023(2) Uani 1 1 d . U .
N2 N -0.5593(17) 0.8798(6) 0.0520(11) 0.029(2) Uani 1 1 d . . .
N5 N -0.1845(18) -0.0218(6) 0.1482(12) 0.032(3) Uani 1 1 d . . .
N8 N 0.7638(17) 0.6543(6) 1.1439(11) 0.031(2) Uani 1 1 d . . .
N7 N 0.7593(16) -0.1628(7) 0.6405(11) 0.031(2) Uani 1 1 d . . .
C4 C -0.5095(19) 0.1148(8) 0.2092(13) 0.029(3) Uani 1 1 d . U .
C7 C 0.201(2) -0.0677(8) 0.3347(14) 0.029(3) Uani 1 1 d . . .
C1 C -0.4751(19) 0.6102(8) 0.3112(13) 0.027(3) Uani 1 1 d . . .
C21 C -0.138(2) 0.5335(8) 0.7653(13) 0.030(3) Uani 1 1 d . . .
H21 H -0.221173 0.527639 0.788825 0.036 Uiso 1 1 calc R . .
C26 C 0.835(2) 0.6805(8) 0.9906(14) 0.032(3) Uani 1 1 d . U .
H26 H 0.791604 0.683099 0.903973 0.039 Uiso 1 1 calc R . .
C11 C 0.5150(18) -0.1305(9) 0.4146(13) 0.030(3) Uani 1 1 d . . .
H11 H 0.468902 -0.139450 0.327967 0.036 Uiso 1 1 calc R . .
C13 C 0.8324(19) -0.1813(10) 0.4873(15) 0.039(3) Uani 1 1 d . . .
H13 H 0.794367 -0.179157 0.401921 0.047 Uiso 1 1 calc R . .
C2 C -0.5416(18) 0.8155(8) 0.0954(13) 0.026(3) Uani 1 1 d . . .
C29 C 0.9489(19) 0.6772(8) 1.2405(15) 0.035(3) Uani 1 1 d . . .
H29 H 0.987601 0.677387 1.326150 0.042 Uiso 1 1 calc R . .
C12 C 0.7088(19) -0.1577(8) 0.5171(14) 0.032(3) Uani 1 1 d . . .
C28 C 1.084(2) 0.7004(8) 1.2206(16) 0.037(3) Uani 1 1 d . . .
H28 H 1.212001 0.713641 1.291456 0.044 Uiso 1 1 calc R . .
C18 C 0.106(2) 0.5504(8) 0.6983(15) 0.033(3) Uani 1 1 d . . .
H18 H 0.185640 0.555571 0.671371 0.040 Uiso 1 1 calc R . .
C3 C -0.455(2) 0.3299(9) 0.4048(13) 0.030(3) Uani 1 1 d . . .
C22 C 0.185(2) 0.5647(7) 0.8306(13) 0.026(3) Uani 1 1 d . . .
C24 C 0.5122(19) 0.6268(8) 0.9145(13) 0.030(3) Uani 1 1 d . . .
H24 H 0.468926 0.635964 0.828874 0.036 Uiso 1 1 calc R . .
C25 C 0.7126(19) 0.6536(8) 1.0219(13) 0.029(3) Uani 1 1 d . . .
C5 C -0.0691(19) -0.0370(9) 0.1140(13) 0.029(3) Uani 1 1 d . . .
H5 H -0.119210 -0.032143 0.026225 0.035 Uiso 1 1 calc R . .
C17 C -0.085(2) 0.5291(8) 0.6094(14) 0.031(3) Uani 1 1 d . . .
H17 H -0.130705 0.518604 0.523215 0.037 Uiso 1 1 calc R . .
C16 C 0.9359(19) -0.1870(9) 0.7338(14) 0.031(3) Uani 1 1 d . . .
H16 H 0.973212 -0.189195 0.819073 0.037 Uiso 1 1 calc R . .
C20 C 0.0562(19) 0.5535(8) 0.8637(13) 0.029(3) Uani 1 1 d . . .
H20 H 0.100566 0.559410 0.950368 0.035 Uiso 1 1 calc R . .
C6 C 0.123(2) -0.0598(9) 0.2026(14) 0.034(3) Uani 1 1 d . . .
H6 H 0.198406 -0.069518 0.173807 0.041 Uiso 1 1 calc R . .
C10 C 0.3995(18) -0.0940(8) 0.4358(14) 0.030(3) Uani 1 1 d . . .
H10 H 0.448389 -0.083994 0.522713 0.035 Uiso 1 1 calc R . .
C8 C 0.084(2) -0.0490(8) 0.3711(14) 0.032(3) Uani 1 1 d . U .
H8 H 0.131149 -0.050125 0.458624 0.038 Uiso 1 1 calc R . .
C23 C 0.387(2) 0.5895(8) 0.9340(14) 0.029(3) Uani 1 1 d . . .
H23 H 0.434075 0.578790 1.019956 0.035 Uiso 1 1 calc R . .
C27 C 1.029(2) 0.7039(10) 1.0960(17) 0.044(4) Uani 1 1 d . . .
H27 H 1.117969 0.721301 1.080150 0.053 Uiso 1 1 calc R . .
C14 C 1.018(2) -0.2089(11) 0.5904(18) 0.050(4) Uani 1 1 d . . .
H14 H 1.103322 -0.226378 0.573796 0.060 Uiso 1 1 calc R . .
C15 C 1.067(2) -0.2092(10) 0.7116(16) 0.045(4) Uani 1 1 d . . .
H15 H 1.190413 -0.224412 0.781269 0.055 Uiso 1 1 calc R . .
C9 C -0.106(2) -0.0286(9) 0.2745(13) 0.035(3) Uani 1 1 d . . .
H9 H -0.185004 -0.019014 0.300457 0.042 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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
C1 Ag1 N8 107.7(4) . 1_454
C1 Ag1 C2 155.0(5) . .
C2 Ag1 N8 96.8(4) . 1_454
C4 Ag2 N7 105.4(4) . 2_556
C4 Ag2 C3 160.4(5) . .
C3 Ag2 N7 93.4(4) . 2_556
N4 Fe2 N4 180.0 2_455 .
N4 Fe2 N2 89.3(4) . 2_465
N4 Fe2 N2 89.3(4) 2_455 1_545
N4 Fe2 N2 90.7(4) . 1_545
N4 Fe2 N2 90.7(4) 2_455 2_465
N4 Fe2 N5 89.1(4) 2_455 .
N4 Fe2 N5 90.9(4) . .
N4 Fe2 N5 89.1(4) . 2_455
N4 Fe2 N5 90.9(4) 2_455 2_455
N2 Fe2 N2 180.0(7) 2_465 1_545
N2 Fe2 N5 87.6(4) 2_465 2_455
N2 Fe2 N5 92.4(4) 2_465 .
N2 Fe2 N5 87.6(4) 1_545 .
N2 Fe2 N5 92.4(4) 1_545 2_455
N5 Fe2 N5 180.0 . 2_455
N1 Fe1 N1 180.0(6) . 2_466
N1 Fe1 N6 89.9(4) . .
N1 Fe1 N6 90.1(4) 2_466 .
N1 Fe1 N6 89.9(4) 2_466 2_466
N1 Fe1 N6 90.1(4) . 2_466
N6 Fe1 N6 180.0(7) 2_466 .
N3 Fe1 N1 89.2(4) 2_466 .
N3 Fe1 N1 90.8(4) . .
N3 Fe1 N1 90.8(4) 2_466 2_466
N3 Fe1 N1 89.2(4) . 2_466
N3 Fe1 N6 91.5(4) . .
N3 Fe1 N6 91.5(4) 2_466 2_466
N3 Fe1 N6 88.5(4) . 2_466
N3 Fe1 N6 88.5(4) 2_466 .
N3 Fe1 N3 180.0 2_466 .
C1 N1 Fe1 173.7(10) . .
C21 N6 Fe1 121.7(9) . .
C21 N6 C17 115.1(11) . .
C17 N6 Fe1 123.2(9) . .
C3 N3 Fe1 169.5(10) . .
C4 N4 Fe2 164.3(10) . .
C2 N2 Fe2 162.5(10) . 1_565
C5 N5 Fe2 122.2(9) . .
C9 N5 Fe2 121.5(10) . .
C9 N5 C5 116.0(12) . .
C29 N8 Ag1 113.0(9) . 1_656
C25 N8 Ag1 120.7(9) . 1_656
C25 N8 C29 116.8(12) . .
C12 N7 Ag2 121.3(9) . 2_556
C16 N7 Ag2 112.5(9) . 2_556
C16 N7 C12 117.5(12) . .
N4 C4 Ag2 175.7(12) . .
C6 C7 C10 123.9(12) . .
C8 C7 C6 117.2(13) . .
C8 C7 C10 118.9(12) . .
N1 C1 Ag1 174.3(11) . .
N6 C21 H21 117.7 . .
N6 C21 C20 124.6(12) . .
C20 C21 H21 117.7 . .
C25 C26 H26 121.4 . .
C25 C26 C27 117.2(13) . .
C27 C26 H26 121.4 . .
C12 C11 H11 117.6 . .
C10 C11 H11 117.6 . .
C10 C11 C12 124.7(13) . .
C12 C13 H13 120.8 . .
C12 C13 C14 118.3(15) . .
C14 C13 H13 120.8 . .
N2 C2 Ag1 173.6(11) . .
N8 C29 H29 118.0 . .
N8 C29 C28 123.9(14) . .
C28 C29 H29 118.0 . .
N7 C12 C11 117.5(12) . .
N7 C12 C13 121.8(13) . .
C13 C12 C11 120.7(13) . .
C29 C28 H28 120.4 . .
C27 C28 C29 119.1(15) . .
C27 C28 H28 120.4 . .
C22 C18 H18 119.7 . .
C17 C18 H18 119.7 . .
C17 C18 C22 120.5(12) . .
N3 C3 Ag2 169.7(11) . .
C18 C22 C20 116.1(12) . .
C18 C22 C23 125.3(12) . .
C20 C22 C23 118.6(12) . .
C25 C24 H24 118.4 . .
C23 C24 H24 118.4 . .
C23 C24 C25 123.2(12) . .
N8 C25 C26 123.7(13) . .
N8 C25 C24 118.0(12) . .
C26 C25 C24 118.1(12) . .
N5 C5 H5 118.1 . .
N5 C5 C6 123.7(12) . .
C6 C5 H5 118.1 . .
N6 C17 H17 117.7 . .
C18 C17 N6 124.6(12) . .
C18 C17 H17 117.7 . .
N7 C16 H16 118.2 . .
N7 C16 C15 123.6(14) . .
C15 C16 H16 118.2 . .
C21 C20 C22 119.0(12) . .
C21 C20 H20 120.5 . .
C22 C20 H20 120.5 . .
C7 C6 C5 119.1(12) . .
C7 C6 H6 120.4 . .
C5 C6 H6 120.4 . .
C7 C10 H10 116.9 . .
C11 C10 C7 126.2(13) . .
C11 C10 H10 116.9 . .
C7 C8 H8 120.6 . .
C7 C8 C9 118.8(13) . .
C9 C8 H8 120.6 . .
C22 C23 H23 117.5 . .
C24 C23 C22 125.0(12) . .
C24 C23 H23 117.5 . .
C26 C27 H27 120.5 . .
C28 C27 C26 119.0(14) . .
C28 C27 H27 120.5 . .
C13 C14 H14 120.7 . .
C15 C14 C13 118.6(16) . .
C15 C14 H14 120.7 . .
C16 C15 H15 120.0 . .
C14 C15 C16 120.1(15) . .
C14 C15 H15 120.0 . .
N5 C9 C8 125.1(14) . .
N5 C9 H9 117.5 . .
C8 C9 H9 117.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N8 2.591(11) 1_454
Ag1 C1 2.083(12) .
Ag1 C2 2.083(13) .
Ag2 N7 2.617(12) 2_556
Ag2 C4 2.049(13) .
Ag2 C3 2.067(14) .
Fe2 N4 2.113(10) .
Fe2 N4 2.113(10) 2_455
Fe2 N2 2.146(11) 1_545
Fe2 N2 2.146(11) 2_465
Fe2 N5 2.236(12) .
Fe2 N5 2.236(12) 2_455
Fe1 N1 1.950(10) .
Fe1 N1 1.950(10) 2_466
Fe1 N6 2.006(10) 2_466
Fe1 N6 2.006(10) .
Fe1 N3 1.923(10) 2_466
Fe1 N3 1.923(10) .
N1 C1 1.117(16) .
N6 C21 1.351(17) .
N6 C17 1.357(17) .
N3 C3 1.168(17) .
N4 C4 1.182(17) .
N2 C2 1.125(16) .
N5 C5 1.330(18) .
N5 C9 1.326(19) .
N8 C29 1.340(18) .
N8 C25 1.336(18) .
N7 C12 1.360(19) .
N7 C16 1.324(17) .
C7 C6 1.40(2) .
C7 C10 1.472(19) .
C7 C8 1.38(2) .
C21 H21 0.9300 .
C21 C20 1.38(2) .
C26 H26 0.9300 .
C26 C25 1.38(2) .
C26 C27 1.42(2) .
C11 H11 0.9300 .
C11 C12 1.457(19) .
C11 C10 1.327(18) .
C13 H13 0.9300 .
C13 C12 1.39(2) .
C13 C14 1.42(2) .
C29 H29 0.9300 .
C29 C28 1.37(2) .
C28 H28 0.9300 .
C28 C27 1.36(2) .
C18 H18 0.9300 .
C18 C22 1.40(2) .
C18 C17 1.35(2) .
C22 C20 1.410(19) .
C22 C23 1.46(2) .
C24 H24 0.9300 .
C24 C25 1.47(2) .
C24 C23 1.35(2) .
C5 H5 0.9300 .
C5 C6 1.400(19) .
C17 H17 0.9300 .
C16 H16 0.9300 .
C16 C15 1.38(2) .
C20 H20 0.9300 .
C6 H6 0.9300 .
C10 H10 0.9300 .
C8 H8 0.9300 .
C8 C9 1.39(2) .
C23 H23 0.9300 .
C27 H27 0.9300 .
C14 H14 0.9300 .
C14 C15 1.33(3) .
C15 H15 0.9300 .
C9 H9 0.9300 .
