Guest induced reversible on-off switching of elastic frustration in a 3D spin crossover coordination polymer with room temperature hysteretic behaviour.
Piñeiro-López, Lucía; Valverde-Muñoz, Francisco-Javier; Trzop, Elzbieta; Muñoz, M Carmen; Seredyuk, Maksym; Castells-Gil, Javier; da Silva, Iván; Martí-Gastaldo, Carlos; Collet, Eric; Real, José Antonio; Chemical science 12 (2020) 1317–1326; doi:10.1039/d0sc04420b

data_1559593
_publ_section_title
;
 Guest induced reversible on-off switching of elastic frustration in a 3D
 spin crossover coordination polymer with room temperature hysteretic
 behaviour.
;
_journal_issue                   4
_journal_name_full               'Chemical science'
_journal_page_first              1317
_journal_page_last               1326
_journal_paper_doi               10.1039/d0sc04420b
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety         'C16 H8 Au2 Fe N6, 1(C6 H5 N O2)'
_chemical_formula_sum            'C22 H13 Au2 Fe N7 O2'
_chemical_formula_weight         857.18
_chemical_melting_point          ?
_chemical_properties_physical    Photo-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2020-06-17 deposited with the CCDC.	2020-11-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.0258(13)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.1982(2)
_cell_length_b                   22.6765(3)
_cell_length_c                   14.9567(2)
_cell_measurement_reflns_used    8805
_cell_measurement_temperature    228
_cell_measurement_theta_max      31.8960
_cell_measurement_theta_min      3.2000
_cell_volume                     4815.54(11)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Mercury 4.0 (Macrae et al.,2020)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      228.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1852
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -36.00  10.00   1.00   27.00    --   32.27 -57.00-150.00   46
  2  \w    -36.00 104.00   1.00   27.00    --   32.27   0.00 -30.00  140
  3  \w      1.00  50.00   1.00   27.00    --   32.27  38.00 150.00   49
  4  \w     59.00 100.00   1.00   27.00    --   32.27  38.00 150.00   41
  5  \w      9.00 102.00   1.00   27.00    --   32.27  57.00   0.00   93
  6  \w    -24.00  56.00   1.00   27.00    --   32.27 -99.00   0.00   80
  7  \w     -1.00  65.00   1.00   27.00    --   32.27  77.00 -90.00   66
  8  \w      9.00  59.00   1.00   27.00    --   32.27  57.00  90.00   50
  9  \w     78.00 103.00   1.00   27.00    --   32.27  57.00  90.00   25
 10  \w     32.00 114.00   1.00   27.00    --   32.27-178.00   0.00   82
 11  \w    -27.00  59.00   1.00   27.00    --   32.27 -77.00 150.00   86
 12  \w      4.00  75.00   1.00   27.00    --   32.27 -99.00  60.00   71
 13  \w     -1.00  66.00   1.00   27.00    --   32.27  77.00-180.00   67
 14  \w    -28.00   3.00   1.00   27.00    --   32.27 125.00  21.07   31
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0383349000
_diffrn_orient_matrix_UB_12      -0.0198596000
_diffrn_orient_matrix_UB_13      0.0041699000
_diffrn_orient_matrix_UB_21      -0.0293809000
_diffrn_orient_matrix_UB_22      -0.0201383000
_diffrn_orient_matrix_UB_23      0.0232000000
_diffrn_orient_matrix_UB_31      -0.0127115000
_diffrn_orient_matrix_UB_32      -0.0133602000
_diffrn_orient_matrix_UB_33      -0.0411631000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            39378
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         3.053
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    12.784
_exptl_absorpt_correction_T_max  0.823
_exptl_absorpt_correction_T_min  0.599
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.365
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             3152
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.099
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.032
_refine_diff_density_max         1.213
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         5259
_refine_ls_number_restraints     117
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0297P)^2^+17.2882P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0691
_refine_ls_wR_factor_ref         0.0779
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3965
_reflns_number_total             5259
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc04420b2.cif
_cod_data_source_block           FeAu228K
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

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 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1559588--1559595.cif.

 Adding full bibliography for 1559588--1559595.cif.
;
_cod_original_cell_volume        4815.54(12)
_cod_database_code               1559593
_chemical_oxdiff_formula         'C22 H13 Au2 Fe N7 O2'
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.44
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 N9-C21
 1.56 with sigma of 0.01
 O2-N9
 1.3 with sigma of 0.01
 N9-O1
 1.3 with sigma of 0.01
 N10-C32 = N10-C28 = N9-C26 = N9-C22
 2.4 with sigma of 0.01
 C21-O2
 2.5 with sigma of 0.01
 O2-O1
 2.4 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C21) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(N9)
\\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(O1) \\sim Ueq,
Uanis(O2) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(N10)
\\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq,
Uanis(C32) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C30)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(O1)=Sof(O2)=Sof(N9)=Sof(C21)=Sof(C22)=Sof(H22)=Sof(C23)=Sof(H23)=Sof(C24)=
 Sof(H24)=Sof(C25)=Sof(H25)=Sof(C26)=Sof(H26)=1-FVAR(1)
 Sof(O3)=Sof(O4)=Sof(N10)=Sof(C30)=Sof(H30)=Sof(C29)=Sof(H29)=Sof(C28)=
 Sof(H28)=Sof(C27)=Sof(C32)=Sof(H32)=Sof(C31)=Sof(H31)=FVAR(1)
 Sof(Au1A)=Sof(Au2A)=1-FVAR(2)
 Sof(Au1)=Sof(Au2)=FVAR(2)
 Fixed Sof: H10(0.5) H2(0.5) C16(0.5) H16(0.5) C8(0.5) H8(0.5) C7(0.5) H7(0.5)
 C15(0.5) H15(0.5) H5(0.5) H13(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C9(H9), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C30(H30),
 C29(H29), C28(H28), C32(H32), C31(H31), C10(H10), C2(H2), C16(H16), C8(H8),
 C7(H7), C15(H15), C5(H5), C13(H13), C6(H6), C14(H14)
5.b Fitted hexagon refined as free rotating group:
 C21(C22,C23,C24,C25,C26), C30(C29,C28,C27,C32,C31)
;
_shelx_res_checksum              37871
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.292
_oxdiff_exptl_absorpt_empirical_full_min 0.874