#------------------------------------------------------------------------------
#$Date: 2019-10-03 11:48:34 +0300 (Thu, 03 Oct 2019) $
#$Revision: 219062 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/43/7234328.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_7234328
loop_
_publ_author_name
'Jin-Yan Li'
'Chun-Ting He'
'Yan-Cong Chen'
'Ze-Min Zhang'
'Wei Liu'
'Zhao-Ping Ni'
'Ming-Liang Tong'
_publ_section_title
;
 Tunable cooperativity in a spin-crossover Hoffman-like metal-organic
 framework material by aromatic guests
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              7830
_journal_page_last               7835
_journal_paper_doi               10.1039/C5TC00432B
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'C26.3 H26.7 Au2 Fe N7.5 O1.8'
_chemical_formula_weight         926.43
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 104.194(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.4681(4)
_cell_length_b                   10.4451(4)
_cell_length_c                   15.8449(6)
_cell_measurement_reflns_used    3125
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      72.3350
_cell_measurement_theta_min      4.3420
_cell_volume                     1679.60(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      250(2)
_diffrn_detector_area_resol_mean 5.3262
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Cu Kα'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6586
_diffrn_reflns_theta_full        73.63
_diffrn_reflns_theta_max         73.63
_diffrn_reflns_theta_min         4.36
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    19.770
_exptl_absorpt_correction_T_max  0.5885
_exptl_absorpt_correction_T_min  0.1554
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             871
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.659
_refine_diff_density_min         -3.374
_refine_diff_density_rms         0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         3466
_refine_ls_number_restraints     310
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0557
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0927P)²+10.2783P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1641
_refine_ls_wR_factor_ref         0.1701
_reflns_number_gt                2861
_reflns_number_total             3466
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2015-3-7830.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/m
_cod_original_formula_sum        'C26.30 H26.70 Au2 Fe N7.50 O1.80'
_cod_database_code               7234328
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.66822(10) 0.2500 0.39678(7) 0.0339(3) Uani 1 2 d S . .
Au1 Au 0.16969(3) 0.2500 0.39981(2) 0.05038(11) Uani 1 2 d S . .
N1 N 0.4545(7) 0.2500 0.3774(5) 0.056(2) Uani 1 2 d S . .
N4 N 0.6457(8) 0.2500 0.2532(4) 0.057(2) Uani 1 2 d S . .
N5 N 0.6748(7) 0.2500 -0.4613(5) 0.0477(19) Uani 1 2 d S . .
C1 C 0.3517(7) 0.2500 0.3836(6) 0.050(2) Uani 1 2 d S . .
C4A C 0.595(2) 0.167(2) 0.2003(11) 0.0914(19) Uani 0.499(10) 1 d PU . 1
H4AA H 0.5615 0.0943 0.2253 0.110 Uiso 0.499(10) 1 d PR . 1
C5A C 0.582(2) 0.167(2) 0.1108(12) 0.0945(17) Uani 0.499(10) 1 d PU . 1
H5AA H 0.5340 0.0984 0.0765 0.113 Uiso 0.499(10) 1 d PR . 1
C4B C 0.708(2) 0.143(2) 0.2206(12) 0.093(2) Uani 0.501(10) 1 d PU . 2
H4BA H 0.7573 0.0792 0.2588 0.112 Uiso 0.501(10) 1 d PR . 2
C5B C 0.694(2) 0.140(2) 0.1324(12) 0.0960(17) Uani 0.501(10) 1 d PU . 2
H5BA H 0.7269 0.0671 0.1069 0.115 Uiso 0.501(10) 1 d PR . 2
C6 C 0.6359(16) 0.2500 0.0743(9) 0.0938(14) Uani 1 2 d SU . .
C7 C 0.6439(6) 0.2500 -0.0159(5) 0.0942(14) Uani 1 2 d SDU . .
C8 C 0.5334(6) 0.2500 -0.0851(7) 0.0990(14) Uani 1 2 d SDU . .
H8A H 0.4503 0.2500 -0.0723 0.119 Uiso 1 2 calc SR . .
C9 C 0.5372(5) 0.2500 -0.1699(7) 0.0988(15) Uani 1 2 d SDU . .
H9A H 0.4577 0.2500 -0.2132 0.119 Uiso 1 2 calc SR . .
C10 C 0.6555(7) 0.2500 -0.1941(5) 0.0927(15) Uani 1 2 d SDU . .
C11 C 0.7722(6) 0.2500 -0.1259(4) 0.1049(14) Uani 1 2 d SDU . .
H11A H 0.8544 0.2500 -0.1399 0.126 Uiso 1 2 calc SR . .
C12 C 0.7679(6) 0.2500 -0.0371(5) 0.1057(14) Uani 1 2 d SDU . .
H12A H 0.8464 0.2500 0.0072 0.127 Uiso 1 2 calc SR . .
C13 C 0.6535(15) 0.2500 -0.2888(8) 0.0897(17) Uani 1 2 d SU . .
C14 C 0.6551(10) 0.3619(12) -0.3331(5) 0.0894(16) Uani 1 1 d U . .
H14A H 0.6493 0.4414 -0.3065 0.107 Uiso 1 1 calc R . .
C15 C 0.6653(10) 0.3552(11) -0.4163(5) 0.0841(19) Uani 1 1 d U . .
H15A H 0.6657 0.4335 -0.4455 0.101 Uiso 1 1 calc R . .
N2 N 0.8766(8) 0.2500 0.4132(6) 0.060(2) Uani 1 2 d S . .
C2 C 0.9841(8) 0.2500 0.4117(6) 0.054(3) Uani 1 2 d S . .
Au2 Au 0.68477(4) 0.7500 0.40164(2) 0.04901(10) Uani 1 2 d S . .
N3 N 0.6732(5) 0.4534(7) 0.3965(3) 0.0545(15) Uani 1 1 d . . .
C3 C 0.6800(7) 0.5607(6) 0.3982(4) 0.0496(16) 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'
N N 0.0311 0.0180 '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'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
N3 Fe1 N3 177.1(3) 4_565 .
N3 Fe1 N2 88.58(15) 4_565 .
N3 Fe1 N2 88.58(15) . .
N3 Fe1 N1 91.41(15) 4_565 .
N3 Fe1 N1 91.41(15) . .
N2 Fe1 N1 178.9(3) . .
N3 Fe1 N4 89.66(14) 4_565 .
N3 Fe1 N4 89.66(14) . .
N2 Fe1 N4 88.5(3) . .
N1 Fe1 N4 90.5(3) . .
N3 Fe1 N5 90.44(14) 4_565 1_556
N3 Fe1 N5 90.44(14) . 1_556
N2 Fe1 N5 95.7(3) . 1_556
N1 Fe1 N5 85.4(3) . 1_556
N4 Fe1 N5 175.8(3) . 1_556
C1 Au1 C2 178.0(3) . 1_455
C1 Au1 Au2 83.4(2) . 3_666
C2 Au1 Au2 98.6(3) 1_455 3_666
C1 N1 Fe1 167.2(8) . .
C4A N4 C4A 89(2) . 4_565
C4A N4 C4B 51.5(12) . .
C4A N4 C4B 117.2(13) 4_565 .
C4A N4 C4B 117.2(13) . 4_565
C4A N4 C4B 51.5(12) 4_565 4_565
C4B N4 C4B 100.4(19) . 4_565
C4A N4 Fe1 127.9(10) . .
C4A N4 Fe1 127.9(10) 4_565 .
C4B N4 Fe1 114.8(8) . .
C4B N4 Fe1 114.8(8) 4_565 .
C15 N5 C15 111.9(10) 4_565 .
C15 N5 Fe1 123.6(5) 4_565 1_554
C15 N5 Fe1 123.6(5) . 1_554
N1 C1 Au1 177.8(8) . .
N4 C4A C5A 128(2) . .
N4 C4A C4A 45.3(10) . 4_565
C5A C4A C4A 90.1(14) . 4_565
N4 C4A H4AA 114.6 . .
C5A C4A H4AA 117.7 . .
C4A C4A H4AA 142.4 4_565 .
C6 C5A C4A 122(2) . .
C6 C5A C5A 46.1(12) . 4_565
C4A C5A C5A 89.9(14) . 4_565
C6 C5A H5AA 119.1 . .
C4A C5A H5AA 119.0 . .
C5A C5A H5AA 138.1 4_565 .
C5B C4B N4 116.0(19) . .
C5B C4B H4BA 122.2 . .
N4 C4B H4BA 121.8 . .
C4B C5B C6 122(2) . .
C4B C5B H5BA 119.3 . .
C6 C5B H5BA 118.7 . .
C5A C6 C5A 88(2) . 4_565
C5A C6 C7 126.5(12) . .
C5A C6 C7 126.5(12) 4_565 .
C5A C6 C5B 114.2(16) . 4_565
C5A C6 C5B 49.4(13) 4_565 4_565
C7 C6 C5B 119.2(11) . 4_565
C5A C6 C5B 49.4(13) . .
C5A C6 C5B 114.2(16) 4_565 .
C7 C6 C5B 119.2(11) . .
C5B C6 C5B 99.8(19) 4_565 .
C8 C7 C12 116.6(7) . .
C8 C7 C6 122.7(9) . .
C12 C7 C6 120.7(8) . .
C9 C8 C7 124.3(7) . .
C9 C8 H8A 117.8 . .
C7 C8 H8A 117.8 . .
C8 C9 C10 121.4(7) . .
C8 C9 H9A 119.3 . .
C10 C9 H9A 119.3 . .
C9 C10 C11 116.8(7) . .
C9 C10 C13 119.0(9) . .
C11 C10 C13 124.2(8) . .
C12 C11 C10 121.7(7) . .
C12 C11 H11A 119.2 . .
C10 C11 H11A 119.2 . .
C11 C12 C7 119.2(6) . .
C11 C12 H12A 120.4 . .
C7 C12 H12A 120.4 . .
C14 C13 C14 117.7(13) 4_565 .
C14 C13 C10 121.1(6) 4_565 .
C14 C13 C10 121.1(6) . .
C15 C14 C13 118.1(11) . .
C15 C14 H14A 120.9 . .
C13 C14 H14A 120.9 . .
N5 C15 C14 127.0(10) . .
N5 C15 H15A 116.5 . .
C14 C15 H15A 116.5 . .
C2 N2 Fe1 172.1(8) . .
N2 C2 Au1 175.9(8) . 1_655
C3 Au2 C3 176.3(4) . 4_575
C3 Au2 Au1 91.74(17) . 3_666
C3 Au2 Au1 91.74(17) 4_575 3_666
C3 N3 Fe1 177.6(5) . .
N3 C3 Au2 177.8(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N3 2.125(7) 4_565
Fe1 N3 2.125(7) .
Fe1 N2 2.133(8) .
Fe1 N1 2.182(8) .
Fe1 N4 2.229(7) .
Fe1 N5 2.233(7) 1_556
Au1 C1 1.984(8) .
Au1 C2 1.997(9) 1_455
Au1 Au2 3.1413(5) 3_666
N1 C1 1.104(11) .
N4 C4A 1.23(2) .
N4 C4A 1.23(2) 4_565
N4 C4B 1.45(2) .
N4 C4B 1.45(2) 4_565
N5 C15 1.327(11) 4_565
N5 C15 1.327(11) .
N5 Fe1 2.233(7) 1_554
C4A C5A 1.39(2) .
C4A C4A 1.73(5) 4_565
C4A H4AA 0.9600 .
C5A C6 1.25(2) .
C5A C5A 1.74(5) 4_565
C5A H5AA 0.9600 .
C4B C5B 1.37(3) .
C4B H4BA 0.9600 .
C5B C6 1.51(2) .
C5B H5BA 0.9601 .
C6 C5A 1.25(2) 4_565
C6 C7 1.452(16) .
C6 C5B 1.51(2) 4_565
C7 C8 1.385(7) .
C7 C12 1.419(7) .
C8 C9 1.354(16) .
C8 H8A 0.9400 .
C9 C10 1.383(8) .
C9 H9A 0.9400 .
C10 C11 1.419(7) .
C10 C13 1.496(15) .
C11 C12 1.418(8) .
C11 H11A 0.9400 .
C12 H12A 0.9400 .
C13 C14 1.366(13) 4_565
C13 C14 1.366(13) .
C14 C15 1.350(12) .
C14 H14A 0.9400 .
C15 H15A 0.9400 .
N2 C2 1.131(12) .
C2 Au1 1.997(8) 1_655
Au2 C3 1.979(7) .
Au2 C3 1.979(7) 4_575
Au2 Au1 3.1413(5) 3_666
N3 C3 1.123(9) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
N3 Fe1 N1 C1 90.33(14) 4_565 . . .
N3 Fe1 N1 C1 -90.33(14) . . . .
N2 Fe1 N1 C1 180.00(3) . . . .
N4 Fe1 N1 C1 180.000(6) . . . .
N5 Fe1 N1 C1 0.000(6) 1_556 . . .
N3 Fe1 N4 C4A 28.5(14) 4_565 . . .
N3 Fe1 N4 C4A -154.3(14) . . . .
N2 Fe1 N4 C4A 117.1(14) . . . .
N1 Fe1 N4 C4A -62.9(14) . . . .
N5 Fe1 N4 C4A -62.9(14) 1_556 . . .
N3 Fe1 N4 C4A 154.3(14) 4_565 . . 4_565
N3 Fe1 N4 C4A -28.5(14) . . . 4_565
N2 Fe1 N4 C4A -117.1(14) . . . 4_565
N1 Fe1 N4 C4A 62.9(14) . . . 4_565
N5 Fe1 N4 C4A 62.9(14) 1_556 . . 4_565
N3 Fe1 N4 C4B -30.8(11) 4_565 . . .
N3 Fe1 N4 C4B 146.4(11) . . . .
N2 Fe1 N4 C4B 57.8(11) . . . .
N1 Fe1 N4 C4B -122.2(11) . . . .
N5 Fe1 N4 C4B -122.2(11) 1_556 . . .
N3 Fe1 N4 C4B -146.4(11) 4_565 . . 4_565
N3 Fe1 N4 C4B 30.8(11) . . . 4_565
N2 Fe1 N4 C4B -57.8(11) . . . 4_565
N1 Fe1 N4 C4B 122.2(11) . . . 4_565
N5 Fe1 N4 C4B 122.2(11) 1_556 . . 4_565
Fe1 N1 C1 Au1 0.00(4) . . . .
C2 Au1 C1 N1 180.00(3) 1_455 . . .
Au2 Au1 C1 N1 0.00(4) 3_666 . . .
C4A N4 C4A C5A 40(3) 4_565 . . .
C4B N4 C4A C5A -86(3) . . . .
C4B N4 C4A C5A -5(3) 4_565 . . .
Fe1 N4 C4A C5A -179.3(16) . . . .
C4B N4 C4A C4A -126.4(14) . . . 4_565
C4B N4 C4A C4A -45.0(12) 4_565 . . 4_565
Fe1 N4 C4A C4A 140.2(19) . . . 4_565
N4 C4A C5A C6 8(4) . . . .
C4A C4A C5A C6 35(2) 4_565 . . .
N4 C4A C5A C5A -27(2) . . . 4_565
C4A C4A C5A C5A 0.000(3) 4_565 . . 4_565
C4A N4 C4B C5B 59(2) . . . .
C4A N4 C4B C5B -6(3) 4_565 . . .
C4B N4 C4B C5B -57(2) 4_565 . . .
Fe1 N4 C4B C5B 178.9(16) . . . .
N4 C4B C5B C6 9(3) . . . .
C4A C5A C6 C5A -53(3) . . . 4_565
C4A C5A C6 C7 171.4(17) . . . .
C5A C5A C6 C7 -135(2) 4_565 . . .
C4A C5A C6 C5B -10(3) . . . 4_565
C5A C5A C6 C5B 43.0(12) 4_565 . . 4_565
C4A C5A C6 C5B 72(2) . . . .
C5A C5A C6 C5B 125.0(16) 4_565 . . .
C4B C5B C6 C5A -76(2) . . . .
C4B C5B C6 C5A -12(3) . . . 4_565
C4B C5B C6 C7 169.5(18) . . . .
C4B C5B C6 C5B 38(3) . . . 4_565
C5A C6 C7 C8 59.7(18) . . . .
C5A C6 C7 C8 -59.7(18) 4_565 . . .
C5B C6 C7 C8 -118.7(14) 4_565 . . .
C5B C6 C7 C8 118.7(14) . . . .
C5A C6 C7 C12 -120.3(18) . . . .
C5A C6 C7 C12 120.3(18) 4_565 . . .
C5B C6 C7 C12 61.3(14) 4_565 . . .
C5B C6 C7 C12 -61.3(14) . . . .
C12 C7 C8 C9 0.0 . . . .
C6 C7 C8 C9 180.0 . . . .
C7 C8 C9 C10 0.0 . . . .
C8 C9 C10 C11 0.0 . . . .
C8 C9 C10 C13 180.000(2) . . . .
C9 C10 C11 C12 0.0 . . . .
C13 C10 C11 C12 180.0 . . . .
C10 C11 C12 C7 0.0 . . . .
C8 C7 C12 C11 0.0 . . . .
C6 C7 C12 C11 180.0 . . . .
C9 C10 C13 C14 -91.3(12) . . . 4_565
C11 C10 C13 C14 88.7(12) . . . 4_565
C9 C10 C13 C14 91.3(12) . . . .
C11 C10 C13 C14 -88.7(12) . . . .
C14 C13 C14 C15 -3(2) 4_565 . . .
C10 C13 C14 C15 174.1(10) . . . .
C15 N5 C15 C14 3.8(17) 4_565 . . .
Fe1 N5 C15 C14 172.8(8) 1_554 . . .
C13 C14 C15 N5 -0.3(17) . . . .
N3 Fe1 N2 C2 89.70(14) 4_565 . . .
N3 Fe1 N2 C2 -89.70(14) . . . .
N1 Fe1 N2 C2 0.00(4) . . . .
N4 Fe1 N2 C2 0.000(11) . . . .
N5 Fe1 N2 C2 180.000(11) 1_556 . . .
Fe1 N2 C2 Au1 0.00(3) . . . 1_655
N3 Fe1 N3 C3 -44(17) 4_565 . . .
N2 Fe1 N3 C3 -32(14) . . . .
N1 Fe1 N3 C3 149(14) . . . .
N4 Fe1 N3 C3 -121(14) . . . .
N5 Fe1 N3 C3 64(14) 1_556 . . .
Fe1 N3 C3 Au2 -137(12) . . . .
C3 Au2 C3 N3 -60(18) 4_575 . . .
Au1 Au2 C3 N3 99(14) 3_666 . . .
