#------------------------------------------------------------------------------
#$Date: 2019-08-22 03:19:59 +0300 (Thu, 22 Aug 2019) $
#$Revision: 217639 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/40/7124052.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_7124052
loop_
_publ_author_name
'Zhang, Cui-Juan'
'Lian, Kai-Ting'
'Huang, Guo-Zhang'
'Bala, Sukhen'
'Ni, Zhao-Ping'
'Tong, Ming-Liang'
_publ_section_title
;
 Hysteretic Four-Step Spin-Crossover in a 3D Hofmann-type Metal-Organic
 Framework with Aromatic Guest
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC06017K
_journal_year                    2019
_chemical_formula_moiety         'C16 H8 Ag2 Fe N8 O, 1.5(C10 H8)'
_chemical_formula_sum            'C31 H20 Ag2 Fe N8 O'
_chemical_formula_weight         792.14
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-12-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-04-30 deposited with the CCDC.    2019-08-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 131.492(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.8653(12)
_cell_length_b                   28.7182(18)
_cell_length_c                   13.9679(8)
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    239(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.41
_cell_volume                     6269.4(7)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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      239.11
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-III CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0815
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            64850
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.550
_diffrn_reflns_theta_min         1.483
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.731
_exptl_absorpt_correction_T_max  0.0949
_exptl_absorpt_correction_T_min  0.0668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0900 before and 0.0653 after correction. The Ratio of minimum to maximum transmission is 0.7039. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             3120
_exptl_crystal_size_max          0.147
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.081
_refine_diff_density_max         0.881
_refine_diff_density_min         -1.013
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         7206
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.1076
_refine_ls_R_factor_gt           0.0672
_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)+(0.0229P)²+70.3349P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1299
_refine_ls_wR_factor_ref         0.1430
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4915
_reflns_number_total             7206
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc06017k2.cif
_cod_data_source_block           1-naph-239K
_cod_original_cell_volume        6269.3(7)
_cod_database_code               7124052
_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.
;
_shelx_estimated_absorpt_t_max   0.872
_shelx_estimated_absorpt_t_min   0.785
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C9(H9), C13(H13), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25),
  C27(H27), C28(H28), C29(H29), C30(H30)
;
_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
Ag1 Ag 0.5000 0.20793(3) 0.7500 0.0568(2) Uani 1 2 d S T P
Ag2 Ag 0.5000 0.21514(3) 0.2500 0.0631(3) Uani 1 2 d S T P
Ag3 Ag 0.0000 0.17785(3) -0.2500 0.0559(2) Uani 1 2 d S T P
Ag4 Ag 0.0000 0.17863(3) 0.2500 0.0563(2) Uani 1 2 d S T P
Fe1 Fe 0.25038(5) 0.19053(3) 0.24978(8) 0.02709(18) Uani 1 1 d . . .
O1 O 0.1956(3) 0.44035(14) 0.2192(4) 0.0413(10) Uani 1 1 d . . .
N1 N 0.3460(4) 0.20102(19) 0.4473(6) 0.0457(14) Uani 1 1 d . . .
N2 N 0.3418(4) 0.20566(19) 0.2356(6) 0.0464(14) Uani 1 1 d . . .
N3 N 0.1555(4) 0.18084(19) 0.0531(6) 0.0432(13) Uani 1 1 d . . .
N4 N 0.1591(4) 0.17832(18) 0.2661(6) 0.0438(13) Uani 1 1 d . . .
N5 N 0.2179(3) 0.26286(17) 0.2241(5) 0.0384(12) Uani 1 1 d . . .
N6 N 0.0662(4) 0.41657(19) 0.1312(6) 0.0487(14) Uani 1 1 d . . .
N7 N 0.0675(4) 0.46535(19) 0.1353(6) 0.0463(14) Uani 1 1 d . . .
N8 N 0.2189(3) 0.61847(17) 0.2279(5) 0.0320(11) Uani 1 1 d . . .
C1 C 0.4000(5) 0.2052(2) 0.5552(8) 0.0482(17) Uani 1 1 d . . .
C2 C 0.3971(5) 0.2111(2) 0.2390(8) 0.056(2) Uani 1 1 d . . .
C3 C 0.1012(5) 0.1782(2) -0.0550(8) 0.0505(18) Uani 1 1 d . . .
C4 C 0.1037(5) 0.1767(2) 0.2645(7) 0.0498(17) Uani 1 1 d . . .
C5 C 0.1348(4) 0.2756(2) 0.1468(7) 0.0463(17) Uani 1 1 d . . .
H5 H 0.0927 0.2523 0.1018 0.056 Uiso 1 1 calc R . .
C6 C 0.1093(4) 0.3212(2) 0.1311(7) 0.0470(17) Uani 1 1 d . . .
H6 H 0.0509 0.3287 0.0763 0.056 Uiso 1 1 calc R . .
C7 C 0.1704(4) 0.3559(2) 0.1966(6) 0.0422(15) Uani 1 1 d . . .
C8 C 0.2561(5) 0.3439(2) 0.2733(7) 0.0547(19) Uani 1 1 d . . .
H8 H 0.2993 0.3667 0.3166 0.066 Uiso 1 1 calc R . .
C9 C 0.2760(5) 0.2963(2) 0.2839(7) 0.0507(18) Uani 1 1 d . . .
H9 H 0.3339 0.2877 0.3366 0.061 Uiso 1 1 calc R . .
C10 C 0.1421(4) 0.4042(2) 0.1818(6) 0.0426(15) Uani 1 1 d . . .
C11 C 0.1434(4) 0.4777(2) 0.1865(6) 0.0404(15) Uani 1 1 d . . .
C12 C 0.1739(4) 0.5253(2) 0.2047(6) 0.0377(14) Uani 1 1 d . . .
C13 C 0.1135(4) 0.5601(2) 0.1544(6) 0.0426(15) Uani 1 1 d . . .
H13 H 0.0564 0.5527 0.1126 0.051 Uiso 1 1 calc R . .
C14 C 0.1379(4) 0.6063(2) 0.1662(6) 0.0394(15) Uani 1 1 d . . .
H14 H 0.0961 0.6297 0.1296 0.047 Uiso 1 1 calc R . .
C15 C 0.2776(4) 0.5841(2) 0.2783(6) 0.0345(14) Uani 1 1 d . . .
H15 H 0.3349 0.5923 0.3234 0.041 Uiso 1 1 calc R . .
C16 C 0.2572(4) 0.5373(2) 0.2666(6) 0.0358(14) Uani 1 1 d . . .
H16 H 0.2993 0.5143 0.3003 0.043 Uiso 1 1 calc R . .
C17 C 0.3065(6) 0.5182(4) 0.0383(8) 0.073(2) Uani 1 1 d . . .
H17 H 0.3610 0.5092 0.0707 0.088 Uiso 1 1 calc R . .
C18 C 0.2870(8) 0.5641(4) 0.0262(9) 0.081(3) Uani 1 1 d . . .
H18 H 0.3295 0.5862 0.0536 0.097 Uiso 1 1 calc R . .
C19 C 0.2080(9) 0.5797(4) -0.0243(10) 0.089(3) Uani 1 1 d . . .
H19 H 0.1961 0.6117 -0.0331 0.106 Uiso 1 1 calc R . .
C20 C 0.1470(7) 0.5479(4) -0.0614(8) 0.081(3) Uani 1 1 d . . .
H20 H 0.0929 0.5583 -0.0950 0.097 Uiso 1 1 calc R . .
C21 C 0.1632(5) 0.4992(3) -0.0505(7) 0.063(2) Uani 1 1 d . . .
C22 C 0.1005(6) 0.4654(4) -0.0894(8) 0.078(3) Uani 1 1 d . . .
H22 H 0.0458 0.4747 -0.1230 0.094 Uiso 1 1 calc R . .
C23 C 0.1202(8) 0.4190(4) -0.0777(9) 0.084(3) Uani 1 1 d . . .
H23 H 0.0785 0.3966 -0.1040 0.101 Uiso 1 1 calc R . .
C24 C 0.2019(8) 0.4046(4) -0.0268(9) 0.082(3) Uani 1 1 d . . .
H24 H 0.2136 0.3727 -0.0220 0.099 Uiso 1 1 calc R . .
C25 C 0.2630(6) 0.4358(3) 0.0147(8) 0.063(2) Uani 1 1 d . . .
H25 H 0.3180 0.4254 0.0523 0.075 Uiso 1 1 calc R . .
C26 C 0.2465(5) 0.4844(3) 0.0031(7) 0.0551(19) Uani 1 1 d . . .
C27 C 0.4633(8) 0.4680(5) 0.3600(12) 0.109(4) Uani 1 1 d . . .
H27 H 0.4470 0.4737 0.2802 0.131 Uiso 1 1 calc R . .
C28 C 0.4596(8) 0.4235(5) 0.3915(14) 0.114(4) Uani 1 1 d . . .
H28 H 0.4426 0.3993 0.3335 0.137 Uiso 1 1 calc R . .
C29 C 0.5210(8) 0.5868(5) 0.4991(15) 0.114(4) Uani 1 1 d . . .
H29 H 0.5247 0.6175 0.4801 0.137 Uiso 1 1 calc R . .
C30 C 0.4959(7) 0.5520(5) 0.4167(12) 0.101(4) Uani 1 1 d . . .
H30 H 0.4812 0.5589 0.3384 0.121 Uiso 1 1 calc R . .
C31 C 0.4907(5) 0.5048(4) 0.4436(8) 0.071(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'
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
C1 Ag1 Ag4 92.22(19) 2_656 7_556
C1 Ag1 Ag4 92.22(19) . 7_556
C1 Ag1 C1 175.6(4) . 2_656
C2 Ag2 Ag3 93.2(2) 2_655 7
C2 Ag2 Ag3 93.2(2) . 7
C2 Ag2 C2 173.5(4) 2_655 .
C3 Ag3 Ag2 89.72(19) 2_554 7
C3 Ag3 Ag2 89.73(19) . 7
C3 Ag3 C3 179.5(4) . 2_554
C4 Ag4 Ag1 91.55(19) 2 7_556
C4 Ag4 Ag1 91.55(19) . 7_556
C4 Ag4 C4 176.9(4) 2 .
N1 Fe1 N5 90.0(2) . .
N1 Fe1 N8 90.9(2) . 4_545
N2 Fe1 N1 87.8(2) . .
N2 Fe1 N4 177.6(2) . .
N2 Fe1 N5 89.4(2) . .
N2 Fe1 N8 90.6(2) . 4_545
N3 Fe1 N1 179.4(2) . .
N3 Fe1 N2 91.8(2) . .
N3 Fe1 N4 89.1(2) . .
N3 Fe1 N5 89.4(2) . .
N3 Fe1 N8 89.7(2) . 4_545
N4 Fe1 N1 91.3(2) . .
N4 Fe1 N5 88.3(2) . .
N4 Fe1 N8 91.61(19) . 4_545
N8 Fe1 N5 179.1(2) 4_545 .
C10 O1 C11 101.5(5) . .
C1 N1 Fe1 177.1(6) . .
C2 N2 Fe1 172.8(6) . .
C3 N3 Fe1 175.5(6) . .
C4 N4 Fe1 170.8(6) . .
C5 N5 Fe1 119.5(4) . .
C9 N5 Fe1 122.9(4) . .
C9 N5 C5 117.6(6) . .
C10 N6 N7 105.6(5) . .
C11 N7 N6 106.4(5) . .
C14 N8 Fe1 118.5(4) . 4
C14 N8 C15 117.8(5) . .
C15 N8 Fe1 123.6(4) . 4
N1 C1 Ag1 175.9(6) . .
N2 C2 Ag2 175.1(6) . .
N3 C3 Ag3 176.0(6) . .
N4 C4 Ag4 174.8(7) . .
N5 C5 C6 122.8(6) . .
C5 C6 C7 119.4(6) . .
C6 C7 C8 119.0(6) . .
C6 C7 C10 118.7(6) . .
C8 C7 C10 122.3(6) . .
C7 C8 C9 117.4(6) . .
N5 C9 C8 123.8(7) . .
O1 C10 C7 121.3(6) . .
N6 C10 O1 113.8(6) . .
N6 C10 C7 124.9(6) . .
O1 C11 C12 121.0(6) . .
N7 C11 O1 112.7(6) . .
N7 C11 C12 126.3(6) . .
C13 C12 C11 116.4(6) . .
C16 C12 C11 124.7(6) . .
C16 C12 C13 118.9(6) . .
C12 C13 C14 119.4(6) . .
N8 C14 C13 122.2(6) . .
N8 C15 C16 123.0(5) . .
C12 C16 C15 118.6(6) . .
C18 C17 C26 120.6(10) . .
C17 C18 C19 122.7(10) . .
C20 C19 C18 118.7(10) . .
C19 C20 C21 121.6(10) . .
C20 C21 C26 117.9(9) . .
C22 C21 C20 122.6(9) . .
C22 C21 C26 119.4(9) . .
C23 C22 C21 119.5(10) . .
C22 C23 C24 120.9(10) . .
C25 C24 C23 120.7(10) . .
C24 C25 C26 121.3(9) . .
C17 C26 C21 118.4(9) . .
C17 C26 C25 123.5(8) . .
C25 C26 C21 118.1(8) . .
C28 C27 C31 121.3(12) . .
C29 C28 C27 122.5(14) 5_666 .
C28 C29 C30 118.1(13) 5_666 .
C29 C30 C31 122.3(12) . .
C27 C31 C30 124.2(10) . .
C31 C31 C27 117.2(14) 5_666 .
C31 C31 C30 118.5(13) 5_666 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 Ag4 3.2577(12) 7_556
Ag1 C1 2.059(8) 2_656
Ag1 C1 2.059(8) .
Ag2 Ag3 3.0732(12) 7
Ag2 C2 2.052(8) 2_655
Ag2 C2 2.052(8) .
Ag3 Ag2 3.0731(12) 7
Ag3 C3 2.063(8) .
Ag3 C3 2.063(8) 2_554
Ag4 Ag1 3.2577(12) 7_556
Ag4 C4 2.037(7) 2
Ag4 C4 2.037(7) .
Fe1 N1 2.096(6) .
Fe1 N2 2.091(6) .
Fe1 N3 2.083(6) .
Fe1 N4 2.093(6) .
Fe1 N5 2.140(5) .
Fe1 N8 2.127(5) 4_545
O1 C10 1.350(7) .
O1 C11 1.373(7) .
N1 C1 1.142(9) .
N2 C2 1.133(9) .
N3 C3 1.141(9) .
N4 C4 1.141(8) .
N5 C5 1.350(8) .
N5 C9 1.321(8) .
N6 N7 1.401(7) .
N6 C10 1.284(8) .
N7 C11 1.281(8) .
N8 Fe1 2.127(5) 4
N8 C14 1.339(8) .
N8 C15 1.352(7) .
C5 C6 1.375(9) .
C6 C7 1.381(9) .
C7 C8 1.388(10) .
C7 C10 1.470(9) .
C8 C9 1.409(9) .
C11 C12 1.457(9) .
C12 C13 1.382(9) .
C12 C16 1.378(9) .
C13 C14 1.391(9) .
C15 C16 1.386(8) .
C17 C18 1.357(13) .
C17 C26 1.392(12) .
C18 C19 1.370(15) .
C19 C20 1.359(15) .
C20 C21 1.421(13) .
C21 C22 1.417(13) .
C21 C26 1.427(11) .
C22 C23 1.371(14) .
C23 C24 1.407(14) .
C24 C25 1.337(13) .
C25 C26 1.421(11) .
C27 C28 1.371(18) .
C27 C31 1.387(15) .
C28 C29 1.328(18) 5_666
C29 C28 1.328(18) 5_666
C29 C30 1.341(17) .
C30 C31 1.431(15) .
C31 C31 1.378(17) 5_666
