#------------------------------------------------------------------------------
#$Date: 2019-08-22 03:19:59 +0300 (Thu, 22 Aug 2019) $
#$Revision: 217639 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/40/7124049.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_7124049
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                 131.4150(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.0563(12)
_cell_length_b                   28.9371(17)
_cell_length_c                   14.1011(14)
_cell_measurement_reflns_used    9609
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.75
_cell_measurement_theta_min      2.39
_cell_volume                     6443.4(8)
_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      298.07
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.989
_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  0.0601
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            41739
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.518
_diffrn_reflns_theta_min         1.469
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.685
_exptl_absorpt_correction_T_max  0.0949
_exptl_absorpt_correction_T_min  0.0674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0663 before and 0.0567 after correction. The Ratio of minimum to maximum transmission is 0.7102. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.633
_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         0.828
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         7353
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0531
_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)+(0.0341P)²+37.3501P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1311
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4832
_reflns_number_total             7353
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc06017k2.cif
_cod_data_source_block           1-naph-298K
_cod_database_code               7124049
_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   0.876
_shelx_estimated_absorpt_t_min   0.790
_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 0.20781(3) 0.7500 0.0657(2) Uani 1 2 d S T P
Ag2 Ag 0.5000 0.21514(2) 0.2500 0.0727(2) Uani 1 2 d S T P
Ag3 Ag 0.0000 0.17799(2) -0.2500 0.0658(2) Uani 1 2 d S T P
Ag4 Ag 0.0000 0.17886(2) 0.2500 0.0687(2) Uani 1 2 d S T P
Fe1 Fe 0.25048(4) 0.19045(2) 0.24994(6) 0.02862(15) Uani 1 1 d . . .
O1 O 0.1943(2) 0.44025(11) 0.2185(3) 0.0455(8) Uani 1 1 d . . .
N1 N 0.3480(3) 0.20132(16) 0.4507(4) 0.0498(11) Uani 1 1 d . . .
N2 N 0.3438(3) 0.20622(15) 0.2357(5) 0.0516(12) Uani 1 1 d . . .
N3 N 0.1536(3) 0.18053(15) 0.0497(4) 0.0485(11) Uani 1 1 d . . .
N4 N 0.1574(3) 0.17756(15) 0.2663(5) 0.0488(11) Uani 1 1 d . . .
N5 N 0.2173(2) 0.26435(13) 0.2234(4) 0.0415(10) Uani 1 1 d . . .
N6 N 0.0657(3) 0.41665(14) 0.1298(5) 0.0537(12) Uani 1 1 d . . .
N7 N 0.0673(3) 0.46504(14) 0.1341(5) 0.0525(12) Uani 1 1 d . . .
N8 N 0.2184(2) 0.61690(13) 0.2275(4) 0.0343(9) Uani 1 1 d . . .
C1 C 0.4014(4) 0.2047(2) 0.5576(5) 0.0542(14) Uani 1 1 d . . .
C2 C 0.3984(4) 0.2113(2) 0.2393(7) 0.0627(17) Uani 1 1 d . . .
C3 C 0.0995(4) 0.17824(19) -0.0574(6) 0.0576(15) Uani 1 1 d . . .
C4 C 0.1031(4) 0.17704(19) 0.2644(6) 0.0572(15) Uani 1 1 d . . .
C5 C 0.1350(3) 0.27709(17) 0.1477(6) 0.0511(14) Uani 1 1 d . . .
H5 H 0.0939 0.2541 0.1041 0.061 Uiso 1 1 calc R . .
C6 C 0.1092(3) 0.32187(17) 0.1318(6) 0.0525(14) Uani 1 1 d . . .
H6 H 0.0519 0.3291 0.0782 0.063 Uiso 1 1 calc R . .
C7 C 0.1700(3) 0.35644(17) 0.1970(5) 0.0464(12) Uani 1 1 d . . .
C8 C 0.2535(4) 0.34456(18) 0.2713(6) 0.0631(17) Uani 1 1 d . . .
H8 H 0.2957 0.3669 0.3138 0.076 Uiso 1 1 calc R . .
C9 C 0.2734(4) 0.29755(18) 0.2815(6) 0.0590(16) Uani 1 1 d . . .
H9 H 0.3302 0.2895 0.3330 0.071 Uiso 1 1 calc R . .
C10 C 0.1413(3) 0.40419(17) 0.1812(5) 0.0455(12) Uani 1 1 d . . .
C11 C 0.1427(3) 0.47718(17) 0.1855(5) 0.0435(12) Uani 1 1 d . . .
C12 C 0.1726(3) 0.52461(17) 0.2035(5) 0.0407(11) Uani 1 1 d . . .
C13 C 0.1131(3) 0.55945(17) 0.1541(5) 0.0471(12) Uani 1 1 d . . .
H13 H 0.0570 0.5524 0.1130 0.056 Uiso 1 1 calc R . .
C14 C 0.1380(3) 0.60487(17) 0.1668(5) 0.0456(12) Uani 1 1 d . . .
H14 H 0.0975 0.6280 0.1318 0.055 Uiso 1 1 calc R . .
C15 C 0.2757(3) 0.58264(16) 0.2763(5) 0.0396(11) Uani 1 1 d . . .
H15 H 0.3318 0.5905 0.3201 0.048 Uiso 1 1 calc R . .
C16 C 0.2554(3) 0.53637(16) 0.2647(5) 0.0417(11) Uani 1 1 d . . .
H16 H 0.2965 0.5137 0.2974 0.050 Uiso 1 1 calc R . .
C17 C 0.3045(6) 0.5181(4) 0.0366(8) 0.099(3) Uani 1 1 d . . .
H17 H 0.3579 0.5092 0.0681 0.119 Uiso 1 1 calc R . .
C18 C 0.2857(8) 0.5629(4) 0.0255(9) 0.110(3) Uani 1 1 d . . .
H18 H 0.3281 0.5842 0.0536 0.132 Uiso 1 1 calc R . .
C19 C 0.2086(10) 0.5794(4) -0.0241(10) 0.119(4) Uani 1 1 d . . .
H19 H 0.1981 0.6110 -0.0322 0.143 Uiso 1 1 calc R . .
C20 C 0.1467(7) 0.5479(4) -0.0621(8) 0.104(3) Uani 1 1 d . . .
H20 H 0.0936 0.5583 -0.0956 0.125 Uiso 1 1 calc R . .
C21 C 0.1633(5) 0.4993(3) -0.0503(6) 0.082(2) Uani 1 1 d . . .
C22 C 0.1021(6) 0.4652(4) -0.0883(8) 0.104(3) Uani 1 1 d . . .
H22 H 0.0486 0.4744 -0.1212 0.124 Uiso 1 1 calc R . .
C23 C 0.1197(8) 0.4198(4) -0.0779(9) 0.112(3) Uani 1 1 d . . .
H23 H 0.0785 0.3980 -0.1040 0.135 Uiso 1 1 calc R . .
C24 C 0.2012(8) 0.4054(4) -0.0271(9) 0.108(3) Uani 1 1 d . . .
H24 H 0.2127 0.3740 -0.0215 0.130 Uiso 1 1 calc R . .
C25 C 0.2619(6) 0.4363(3) 0.0132(7) 0.085(2) Uani 1 1 d . . .
H25 H 0.3156 0.4261 0.0490 0.102 Uiso 1 1 calc R . .
C26 C 0.2452(5) 0.4844(3) 0.0017(6) 0.074(2) Uani 1 1 d . . .
C27 C 0.4621(9) 0.4694(7) 0.3588(14) 0.156(5) Uani 1 1 d . . .
H27 H 0.4443 0.4756 0.2797 0.188 Uiso 1 1 calc R . .
C28 C 0.4600(9) 0.4251(7) 0.3909(16) 0.161(6) Uani 1 1 d . . .
H28 H 0.4437 0.4017 0.3336 0.193 Uiso 1 1 calc R . .
C29 C 0.5205(7) 0.5862(5) 0.5024(17) 0.143(5) Uani 1 1 d . . .
H29 H 0.5245 0.6167 0.4858 0.172 Uiso 1 1 calc R . .
C30 C 0.4945(7) 0.5523(6) 0.4175(13) 0.138(4) Uani 1 1 d . . .
H30 H 0.4788 0.5598 0.3403 0.165 Uiso 1 1 calc R . .
C31 C 0.4906(5) 0.5047(5) 0.4443(8) 0.098(3) 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 92.49(16) 2_656 7_556
C1 Ag1 Ag4 92.49(16) . 7_556
C1 Ag1 C1 175.0(3) . 2_656
C2 Ag2 Ag3 93.13(17) 2_655 7
C2 Ag2 Ag3 93.13(17) . 7
C2 Ag2 C2 173.7(3) 2_655 .
C3 Ag3 Ag2 89.80(16) 2_554 7
C3 Ag3 Ag2 89.80(16) . 7
C3 Ag3 C3 179.6(3) . 2_554
C4 Ag4 Ag1 91.47(16) . 7_556
C4 Ag4 Ag1 91.47(16) 2 7_556
C4 Ag4 C4 177.1(3) 2 .
N1 Fe1 N5 90.06(16) . .
N1 Fe1 N8 91.00(16) . 4_545
N2 Fe1 N1 87.49(18) . .
N2 Fe1 N4 177.66(17) . .
N2 Fe1 N5 89.15(16) . .
N2 Fe1 N8 90.89(15) . 4_545
N3 Fe1 N1 179.27(18) . .
N3 Fe1 N2 92.17(19) . .
N3 Fe1 N4 88.70(18) . .
N3 Fe1 N5 89.29(16) . .
N3 Fe1 N8 89.66(15) . 4_545
N4 Fe1 N1 91.62(18) . .
N4 Fe1 N5 88.69(16) . .
N4 Fe1 N8 91.29(15) . 4_545
N8 Fe1 N5 178.95(17) 4_545 .
C10 O1 C11 101.8(4) . .
C1 N1 Fe1 176.2(5) . .
C2 N2 Fe1 172.4(5) . .
C3 N3 Fe1 175.0(5) . .
C4 N4 Fe1 169.2(5) . .
C5 N5 Fe1 119.7(3) . .
C9 N5 Fe1 123.6(3) . .
C9 N5 C5 116.7(4) . .
C10 N6 N7 105.7(4) . .
C11 N7 N6 106.4(4) . .
C14 N8 Fe1 118.4(3) . 4
C14 N8 C15 117.4(4) . .
C15 N8 Fe1 124.1(3) . 4
N1 C1 Ag1 177.2(5) . .
N2 C2 Ag2 175.5(5) . .
N3 C3 Ag3 176.6(5) . .
N4 C4 Ag4 176.0(6) . .
N5 C5 C6 123.4(5) . .
C5 C6 C7 118.9(5) . .
C6 C7 C10 118.2(5) . .
C8 C7 C6 118.7(5) . .
C8 C7 C10 123.1(5) . .
C7 C8 C9 117.9(5) . .
N5 C9 C8 124.3(5) . .
O1 C10 C7 121.1(5) . .
N6 C10 O1 113.4(4) . .
N6 C10 C7 125.5(5) . .
O1 C11 C12 121.4(5) . .
N7 C11 O1 112.7(4) . .
N7 C11 C12 125.8(5) . .
C13 C12 C11 117.0(4) . .
C16 C12 C11 124.1(5) . .
C16 C12 C13 118.9(5) . .
C14 C13 C12 119.2(5) . .
N8 C14 C13 122.7(5) . .
N8 C15 C16 123.4(4) . .
C15 C16 C12 118.4(4) . .
C18 C17 C26 120.8(10) . .
C17 C18 C19 124.2(11) . .
C18 C19 C20 118.0(11) . .
C19 C20 C21 120.6(9) . .
C22 C21 C20 123.3(9) . .
C22 C21 C26 118.2(9) . .
C26 C21 C20 118.5(9) . .
C23 C22 C21 121.5(9) . .
C22 C23 C24 119.8(10) . .
C25 C24 C23 120.9(9) . .
C24 C25 C26 120.8(8) . .
C17 C26 C21 117.9(8) . .
C17 C26 C25 123.3(8) . .
C25 C26 C21 118.8(8) . .
C28 C27 C31 119.7(15) . .
C29 C28 C27 124.0(17) 5_666 .
C28 C29 C30 118.0(15) 5_666 .
C29 C30 C31 121.3(13) . .
C27 C31 C30 123.0(11) . .
C31 C31 C27 119.0(16) 5_666 .
C31 C31 C30 117.8(14) 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 3.2794(11) 7_556
Ag1 C1 2.055(6) 2_656
Ag1 C1 2.055(6) .
Ag2 Ag3 3.0922(10) 7
Ag2 C2 2.047(6) .
Ag2 C2 2.047(6) 2_655
Ag3 Ag2 3.0924(10) 7
Ag3 C3 2.058(6) .
Ag3 C3 2.058(6) 2_554
Ag4 Ag1 3.2795(11) 7_556
Ag4 C4 2.043(6) .
Ag4 C4 2.043(6) 2
Fe1 N1 2.154(5) .
Fe1 N2 2.152(4) .
Fe1 N3 2.144(4) .
Fe1 N4 2.153(4) .
Fe1 N5 2.204(4) .
Fe1 N8 2.188(4) 4_545
O1 C10 1.355(6) .
O1 C11 1.368(6) .
N1 C1 1.142(7) .
N2 C2 1.126(7) .
N3 C3 1.143(7) .
N4 C4 1.125(7) .
N5 C5 1.352(6) .
N5 C9 1.307(7) .
N6 N7 1.401(6) .
N6 C10 1.289(7) .
N7 C11 1.284(7) .
N8 Fe1 2.188(4) 4
N8 C14 1.342(6) .
N8 C15 1.347(6) .
C5 C6 1.365(7) .
C6 C7 1.388(7) .
C7 C8 1.367(7) .
C7 C10 1.465(7) .
C8 C9 1.403(7) .
C11 C12 1.461(7) .
C12 C13 1.384(7) .
C12 C16 1.383(7) .
C13 C14 1.383(7) .
C15 C16 1.382(7) .
C17 C18 1.334(13) .
C17 C26 1.393(12) .
C18 C19 1.360(15) .
C19 C20 1.376(14) .
C20 C21 1.433(12) .
C21 C22 1.415(12) .
C21 C26 1.423(10) .
C22 C23 1.346(14) .
C23 C24 1.416(14) .
C24 C25 1.341(13) .
C25 C26 1.418(10) .
C27 C28 1.368(19) .
C27 C31 1.379(16) .
C28 C29 1.312(18) 5_666
C29 C28 1.312(18) 5_666
C29 C30 1.352(16) .
C30 C31 1.446(15) .
C31 C31 1.369(18) 5_666
