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_1559588
_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         '0.5(C32 H16 Au4 Fe2 N12), 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           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 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                 95.605(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.4618(2)
_cell_length_b                   11.5106(3)
_cell_length_c                   10.4670(2)
_cell_measurement_reflns_used    6895
_cell_measurement_temperature    290
_cell_measurement_theta_max      28.7890
_cell_measurement_theta_min      3.3880
_cell_volume                     1254.43(5)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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      290
_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   -103.00  -9.00   1.00   22.50    --  -33.81 -60.00-115.13   94
  2  \w   -101.00 -10.00   1.00   22.50    --  -33.81 -57.00   0.00   91
  3  \w    -95.00  -1.00   1.00   22.50    --  -33.81 -77.00-180.00   94
  4  \w   -104.00 -10.00   1.00   22.50    --  -33.81 -57.00 -60.00   94
  5  \w   -105.00  -1.00   1.00   22.50    --  -33.81 -77.00  90.00  104
  6  \w     35.00 114.00   1.00   22.50    --   35.69 178.00-180.00   79
  7  \w    -29.00  64.00   1.00   22.50    --   35.69 -38.00-180.00   93
  8  \w     11.00  79.00   1.00   22.50    --   35.69 -99.00 -30.00   68
  9  \w    -40.00 100.00   1.00   22.50    --   35.69 -19.00 -90.00  140
 10  \w    -22.00  80.00   1.00   22.50    --   35.69 -99.00-180.00  102
 11  \w    -29.00  -2.00   1.00   22.50    --   35.69 133.00 -75.39   27
;
_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      -0.0155548000
_diffrn_orient_matrix_UB_12      -0.0091969000
_diffrn_orient_matrix_UB_13      -0.0667035000
_diffrn_orient_matrix_UB_21      0.0266329000
_diffrn_orient_matrix_UB_22      0.0549041000
_diffrn_orient_matrix_UB_23      -0.0130690000
_diffrn_orient_matrix_UB_31      0.0607443000
_diffrn_orient_matrix_UB_32      -0.0264299000
_diffrn_orient_matrix_UB_33      -0.0039149000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            22283
_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         26.989
_diffrn_reflns_theta_min         3.168
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    12.269
_exptl_absorpt_correction_T_max  0.702
_exptl_absorpt_correction_T_min  0.432
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.269
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             788
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.117
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.036
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2749
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0247
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0265P)^2^+0.1733P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0543
_refine_ls_wR_factor_ref         0.0571
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2367
_reflns_number_total             2749
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc04420b2.cif
_cod_data_source_block           FeAu290K
_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_database_code               1559588
_chemical_oxdiff_formula         'C22 H13 Au2 Fe N7 O2'
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.590(2)
 0.410(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Restrained distances
 C13-C12
 1.4 with sigma of 0.01
 C13-C11_$1
 1.4 with sigma of 0.01
 N5-C11
 1.5 with sigma of 0.001
 C12-C11
 1.4 with sigma of 0.01
 O1-N5 = O2-N5
 1.2 with sigma of 0.01
 C12-C13_$1
 2.4 with sigma of 0.01
 N5-C13_$1
 2.4 with sigma of 0.01
 N5-C12
 2.4 with sigma of 0.01
 C13-C11
 2.4 with sigma of 0.01
 C11-C12_$1
 2.4 with sigma of 0.01
 O1-O2
 2.1 with sigma of 0.01
 O1-C11
 2.53 with sigma of 0.005
 O2-C11
 2.53 with sigma of 0.005
4. Uiso/Uaniso restraints and constraints
Uanis(C13) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(N5)
\\sim Ueq, Uanis(O2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
Uanis(O1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
5. Others
 Fixed Sof: O1(0.5) O2(0.5) N5(0.5) H2(0.5) H5(0.5) C7(0.5) H7(0.5) C8(0.5)
 H8(0.5) H11(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13)
;
_shelx_res_checksum              62973
_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 1.118
_oxdiff_exptl_absorpt_empirical_full_min 0.896