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_1559590
_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_sum            'C22 H13 Au2 Fe N7 O2'
_chemical_formula_weight         857.2
_chemical_melting_point          ?
_chemical_properties_physical    Photo-sensitive
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_ssg_name            P2/n(\a1/2\g)0s
_symmetry_cell_setting           monoclinic
_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                90.000(6)
_cell_angle_beta                 92.665(5)
_cell_angle_gamma                90.000(6)
_cell_formula_units_Z            2
_cell_length_a                   10.2342(7)
_cell_length_b                   11.2690(8)
_cell_length_c                   10.2384(7)
_cell_measurement_reflns_used    4253
_cell_measurement_temperature    206
_cell_measurement_theta_max      31.78
_cell_measurement_theta_min      3.97
_cell_modulation_dimension       1
_cell_volume                     1179.51(14)
_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  'Mercury 4.0 (Macrae et al.,2020)'
_computing_structure_refinement  Jana2006
_computing_structure_solution    Jana2006
_diffrn_ambient_temperature      206
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1852
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.93
_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    -73.00 -35.00   1.00   60.00    --  -30.39-178.00   0.00   38
  2  \w     57.00 113.00   1.00   60.00    --   32.43-178.00  60.00   56
  3  \w     40.00 103.00   1.00   60.00    --   32.43  57.00 -90.00   63
  4  \w     56.00 115.00   1.00   60.00    --   32.43-178.00 -60.00   59
  5  \w      4.00  76.00   1.00   60.00    --   32.43 -99.00  60.00   72
  6  \w    -40.00  98.00   1.00   60.00    --   32.43   0.00 -90.00  138
  7  \w     60.00  92.00   1.00   60.00    --   32.43 178.00-120.00   32
;
_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      -0.0340382000
_diffrn_orient_matrix_UB_12      -0.0400889000
_diffrn_orient_matrix_UB_13      -0.0427780000
_diffrn_orient_matrix_UB_21      0.0530067000
_diffrn_orient_matrix_UB_22      -0.0404142000
_diffrn_orient_matrix_UB_23      0.0064654000
_diffrn_orient_matrix_UB_31      -0.0290014000
_diffrn_orient_matrix_UB_32      -0.0268349000
_diffrn_orient_matrix_UB_33      0.0542512000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0676
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_index_m_1_max 1
_diffrn_reflns_limit_index_m_1_min -1
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            40157
_diffrn_reflns_theta_full        32.44
_diffrn_reflns_theta_max         33.21
_diffrn_reflns_theta_min         3.01
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    13.047
_exptl_absorpt_correction_T_max  0.674
_exptl_absorpt_correction_T_min  0.365
_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_density_diffrn    2.4135
_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          0.099
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.032
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.58
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.55
_refine_ls_goodness_of_fit_ref   1.18
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    160
_refine_ls_number_parameters     394
_refine_ls_number_reflns         12688
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.1618
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.0379
_refine_ls_shift/su_mean         0.0007
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0487
_refine_ls_wR_factor_ref         0.0706
_reflns_number_gt                3704
_reflns_number_total             12688
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            d0sc04420b2.cif
_cod_data_source_block           FeAu206K
_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 '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

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_formula_sum        'C22 H13 Au2 Fe1 N7 O2'
_cod_database_code               1559590
_diffrn_radiation_source_type    'Enhance (Mo) X-ray Source'