Light and thermally activated spin crossover coupled to an order–disorder transition of a propyl chain in an iron(iii) complex
Boonprab, Theerapoom; Habarakada, Upeksha; Chastanet, Guillaume; Harding, Phimphaka; Harding, David J.; CrystEngComm 25 (2023) 4126–4132; doi:10.1039/D3CE00425B

data_7246861
_publ_section_title
;
 Light and thermally activated spin crossover coupled to an
 order--disorder transition of a propyl chain in an iron(iii) complex
;
_journal_issue                   29
_journal_name_full               CrystEngComm
_journal_page_first              4126
_journal_page_last               4132
_journal_paper_doi               10.1039/D3CE00425B
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'I, C32 H38 Fe N4 O2, C H2 Cl2'
_chemical_formula_sum            'C33 H40 Cl2 Fe I N4 O2'
_chemical_formula_weight         778.34
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-05-19
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-05-20 deposited with the CCDC.	2023-06-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.2150(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.17020(10)
_cell_length_b                   12.64770(10)
_cell_length_c                   23.5283(3)
_cell_measurement_reflns_used    14567
_cell_measurement_temperature    150.0(5)
_cell_measurement_theta_max      68.2810
_cell_measurement_theta_min      3.4330
_cell_volume                     3321.53(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.72a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.72a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.72a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.0(5)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_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   -116.00 -11.00   0.50    0.45    --  -40.91  -8.00 117.00  210
  2  \w    -34.00  71.00   0.50    0.45    --   40.91  -8.00 117.00  210
  3  \w     11.00 116.00   0.50    0.45    --   40.91   8.00 -67.00  210
  4  \w     67.00 157.00   0.50    1.80    --   96.59   8.00 -67.00  180
  5  \w     22.00 127.00   0.50    1.80    --   96.59  -8.00 117.00  210
  6  \w    -97.00 -14.00   0.50    0.45    --  -40.91 138.00-120.00  166
  7  \w    -66.00  24.00   0.50    0.45    --  -40.91  77.00 -90.00  180
  8  \w    -71.00  34.00   0.50    0.45    --  -40.91   8.00 -67.00  210
  9  \w    -23.00  53.00   0.50    0.45    --   40.91 -37.00 120.00  152
 10  \w    -23.00  53.00   0.50    0.45    --   40.91 -37.00-120.00  152
 11  \w     21.00 105.00   0.50    0.45    --   40.91  63.00-180.00  168
 12  \w     14.00  97.00   0.50    0.45    --   40.91-138.00 -60.00  166
 13  \w    -22.00  57.00   0.50    0.45    --   40.91 -50.00  30.00  158
 14  \w     32.00 109.00   0.50    1.80    --   96.59-117.00  60.00  154
 15  \w     83.00 157.00   0.50    1.80    --   96.59  77.00-120.00  148
 16  \w     33.00 109.00   0.50    1.80    --   96.59-117.00 -90.00  152
 17  \w     35.00 108.00   0.50    1.80    --   96.59 -42.00-120.00  146
 18  \w     38.00  63.00   0.50    1.80    --   96.59-144.00 120.00   50
 19  \w     95.00 149.00   0.50    1.80    --   96.59  96.00 -90.00  108
 20  \w     85.00 110.00   0.50    1.80    --   96.59 -17.00 -90.00   50
 21  \w    112.00 155.00   0.50    1.80    --   96.59  25.00 -30.00   86
 22  \w     42.00  80.00   0.50    1.80    --   96.59 -17.00 -90.00   76
 23  \w     76.00 126.00   0.50    1.80    --   96.59-144.00 120.00  100
 24  \w     48.00 109.00   0.50    1.80    --   96.59 -68.00  90.00  122
 25  \w     43.00 109.00   0.50    1.80    --   96.59 -50.00 150.00  132
 26  \w     34.00 117.00   0.50    1.80    --   96.59 -86.00 -90.00  166
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0728
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23172
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.407
_diffrn_reflns_theta_min         3.760
_exptl_absorpt_coefficient_mu    12.702
_exptl_absorpt_correction_T_max  0.479
_exptl_absorpt_correction_T_min  0.133
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.72a (Rigaku Oxford Diffraction, 2020)
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            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_description       block
_exptl_crystal_F_000             1580
_exptl_crystal_size_max          0.381
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.077
_refine_diff_density_max         2.056
_refine_diff_density_min         -1.193
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         6065
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0989P)^2^+3.2554P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1516
_refine_ls_wR_factor_ref         0.1554
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5459
_reflns_number_total             6065
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00425b2.cif
_cod_data_source_block           uh105-150k-new
_cod_depositor_comments
'Adding full bibliography for 7246861--7246867.cif.'
_cod_database_code               7246861
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N4(H4), N2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C12(H12A,
 H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C33(H33A,H33B)
2.c Aromatic/amide H refined with riding coordinates:
 C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C27(H27), C2(H2A),
  C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11)
2.d Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C16(H16A,H16B,H16C)
;
_shelx_res_checksum              32790
_shelx_hkl_checksum              8215
_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
;