#------------------------------------------------------------------------------
#$Date: 2019-07-04 03:16:03 +0300 (Thu, 04 Jul 2019) $
#$Revision: 216715 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/19/1551943.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_1551943
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         '0.5(C56 H40 Ag4 Fe2 N16)'
_chemical_formula_sum            'C28 H20 Ag2 Fe N8'
_chemical_formula_weight         740.11
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                90
_cell_angle_beta                 126.348(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.5839(3)
_cell_length_b                   16.1495(4)
_cell_length_c                   12.6794(4)
_cell_measurement_reflns_used    4313
_cell_measurement_temperature    185
_cell_measurement_theta_max      74.9740
_cell_measurement_theta_min      5.4590
_cell_volume                     1415.70(8)
_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      185
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.952
_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  0.0861
_diffrn_reflns_av_unetI/netI     0.0627
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9179
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.192
_diffrn_reflns_theta_min         5.124
_exptl_absorpt_coefficient_mu    15.302
_exptl_absorpt_correction_T_max  0.208
_exptl_absorpt_correction_T_min  0.200
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orangered
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.736
_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
_refine_diff_density_max         1.382
_refine_diff_density_min         -1.593
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2807
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0560
_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)+(0.1004P)²+2.0087P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1498
_refine_ls_wR_factor_ref         0.1666
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2411
_reflns_number_total             2807
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9sc02274k2.cif
_cod_data_source_block           a_CCDC1
_cod_database_code               1551943
_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   0.307
_shelx_estimated_absorpt_t_min   0.253
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C7(H7), C3(H3), C6(H6), C4(H4), C8(H8), C11(H11), C12(H12), C14(H14),
 C13(H13)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 -0.52625(7) 0.29699(2) 0.31584(4) 0.0377(2) Uani 1 1 d . . .
Fe1 Fe -0.500000 0.500000 0.000000 0.0272(3) Uani 1 2 d S T P
N1 N -0.5143(8) 0.4386(3) 0.1435(5) 0.0355(11) Uani 1 1 d . . .
N3 N -0.1827(7) 0.5219(3) 0.1484(5) 0.0325(10) Uani 1 1 d . . .
N4 N 0.7756(8) 0.6587(4) 0.6410(5) 0.0423(12) Uani 1 1 d . . .
C1 C -0.5240(9) 0.3922(4) 0.2061(6) 0.0378(13) Uani 1 1 d . . .
C2 C -0.4665(10) 0.1814(4) 0.4052(6) 0.0378(13) Uani 1 1 d . . .
C9 C 0.5272(9) 0.6281(4) 0.4141(6) 0.0396(13) Uani 1 1 d . . .
H9 H 0.482579 0.635323 0.325880 0.048 Uiso 1 1 calc R . .
C5 C 0.2097(9) 0.5666(3) 0.3358(6) 0.0339(12) Uani 1 1 d . . .
C7 C -0.1050(10) 0.5269(4) 0.2755(6) 0.0402(14) Uani 1 1 d . . .
H7 H -0.184747 0.515381 0.302771 0.048 Uiso 1 1 calc R . .
C3 C -0.0656(10) 0.5376(4) 0.1136(6) 0.0412(14) Uani 1 1 d . . .
H3 H -0.118214 0.534732 0.023385 0.049 Uiso 1 1 calc R . .
C10 C 0.7212(9) 0.6570(4) 0.5170(6) 0.0390(13) Uani 1 1 d . . .
C6 C 0.0862(10) 0.5482(4) 0.3698(6) 0.0408(14) Uani 1 1 d . . .
H6 H 0.134036 0.550283 0.459225 0.049 Uiso 1 1 calc R . .
C4 C 0.1296(10) 0.5578(4) 0.2030(7) 0.0440(15) Uani 1 1 d . . .
H4 H 0.207872 0.565705 0.173655 0.053 Uiso 1 1 calc R . .
C8 C 0.4066(10) 0.5920(4) 0.4351(6) 0.0397(13) Uani 1 1 d . . .
H8 H 0.455517 0.582304 0.523655 0.048 Uiso 1 1 calc R . .
C11 C 0.8495(11) 0.6801(5) 0.4888(8) 0.0521(17) Uani 1 1 d . . .
H11 H 0.810205 0.677755 0.401345 0.062 Uiso 1 1 calc R . .
C12 C 1.0318(11) 0.7061(5) 0.5873(10) 0.063(2) Uani 1 1 d . . .
H12 H 1.118687 0.723698 0.568643 0.075 Uiso 1 1 calc R . .
C14 C 0.9572(11) 0.6827(5) 0.7367(8) 0.0507(16) Uani 1 1 d . . .
H14 H 0.996424 0.683248 0.824189 0.061 Uiso 1 1 calc R . .
C13 C 1.0878(12) 0.7064(5) 0.7144(10) 0.059(2) Uani 1 1 d . . .
H13 H 1.214818 0.722753 0.784870 0.071 Uiso 1 1 calc R . .
N2 N -0.4486(8) 0.1170(3) 0.4455(5) 0.0376(11) 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 0.0181 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 N4 105.8(2) . 3_566
C1 Ag1 C2 158.2(3) . .
C2 Ag1 N4 95.8(2) . 3_566
N1 Fe1 N1 180.0(3) 3_465 .
N1 Fe1 N3 89.28(19) . 3_465
N1 Fe1 N3 90.72(19) 3_465 3_465
N1 Fe1 N3 90.72(19) . .
N1 Fe1 N3 89.28(19) 3_465 .
N1 Fe1 N2 89.5(2) 3_465 2_455
N1 Fe1 N2 90.5(2) 3_465 4_565
N1 Fe1 N2 89.5(2) . 4_565
N1 Fe1 N2 90.5(2) . 2_455
N3 Fe1 N3 180.0 3_465 .
N2 Fe1 N3 91.70(19) 4_565 .
N2 Fe1 N3 88.30(19) 4_565 3_465
N2 Fe1 N3 91.70(19) 2_455 3_465
N2 Fe1 N3 88.30(19) 2_455 .
N2 Fe1 N2 180.0 4_565 2_455
C1 N1 Fe1 166.0(5) . .
C7 N3 Fe1 121.0(4) . .
C7 N3 C3 116.8(5) . .
C3 N3 Fe1 122.0(4) . .
C10 N4 Ag1 119.4(4) . 3_566
C14 N4 Ag1 112.9(5) . 3_566
C14 N4 C10 118.1(6) . .
N1 C1 Ag1 173.4(6) . .
N2 C2 Ag1 174.5(6) . .
C10 C9 H9 117.7 . .
C8 C9 H9 117.7 . .
C8 C9 C10 124.6(6) . .
C6 C5 C4 115.5(6) . .
C6 C5 C8 120.1(6) . .
C4 C5 C8 124.4(6) . .
N3 C7 H7 118.4 . .
N3 C7 C6 123.2(6) . .
C6 C7 H7 118.4 . .
N3 C3 H3 118.3 . .
N3 C3 C4 123.4(6) . .
C4 C3 H3 118.3 . .
N4 C10 C9 118.2(6) . .
N4 C10 C11 120.8(6) . .
C11 C10 C9 120.9(6) . .
C5 C6 H6 119.5 . .
C7 C6 C5 121.0(6) . .
C7 C6 H6 119.5 . .
C5 C4 H4 120.1 . .
C3 C4 C5 119.9(6) . .
C3 C4 H4 120.1 . .
C9 C8 C5 126.2(6) . .
C9 C8 H8 116.9 . .
C5 C8 H8 116.9 . .
C10 C11 H11 120.0 . .
C12 C11 C10 119.9(7) . .
C12 C11 H11 120.0 . .
C11 C12 H12 120.5 . .
C11 C12 C13 119.0(8) . .
C13 C12 H12 120.5 . .
N4 C14 H14 118.3 . .
N4 C14 C13 123.4(7) . .
C13 C14 H14 118.3 . .
C12 C13 H13 120.6 . .
C14 C13 C12 118.7(8) . .
C14 C13 H13 120.6 . .
C2 N2 Fe1 163.5(5) . 2_445
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N4 2.604(6) 3_566
Ag1 C1 2.082(6) .
Ag1 C2 2.083(6) .
Fe1 N1 2.139(5) .
Fe1 N1 2.139(5) 3_465
Fe1 N3 2.238(5) .
Fe1 N3 2.238(5) 3_465
Fe1 N2 2.146(5) 4_565
Fe1 N2 2.146(5) 2_455
N1 C1 1.129(8) .
N3 C7 1.332(8) .
N3 C3 1.340(8) .
N4 C10 1.350(9) .
N4 C14 1.346(9) .
C2 N2 1.129(8) .
C9 H9 0.9500 .
C9 C10 1.455(9) .
C9 C8 1.346(9) .
C5 C6 1.393(9) .
C5 C4 1.398(9) .
C5 C8 1.445(9) .
C7 H7 0.9500 .
C7 C6 1.384(10) .
C3 H3 0.9500 .
C3 C4 1.396(10) .
C10 C11 1.394(10) .
C6 H6 0.9500 .
C4 H4 0.9500 .
C8 H8 0.9500 .
C11 H11 0.9500 .
C11 C12 1.367(11) .
C12 H12 0.9500 .
C12 C13 1.382(14) .
C14 H14 0.9500 .
C14 C13 1.362(12) .
C13 H13 0.9500 .
