Switchable on-off spin-crossover properties of iron(ii) compounds by trimming intermolecular hydrogen bonds.
Li, Na; Xue, Jin-Peng; Liu, Jing-Lin; Wang, Yao-Yao; Yao, Zi-Shuo; Tao, Jun; Dalton transactions (Cambridge, England : 2003) 49 (2020) 998–1001; doi:10.1039/c9dt04685b

data_7703063
_publ_section_title
;
 Switchable on-off spin-crossover properties of iron(ii) compounds by
 trimming intermolecular hydrogen bonds.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              998
_journal_page_last               1001
_journal_paper_doi               10.1039/c9dt04685b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C56 H32 Fe N10 S2, 2(H2 O)'
_chemical_formula_sum            'C56 H36 Fe N10 O2 S2'
_chemical_formula_weight         1000.92
_chemical_name_systematic        H2O
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-11-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-11-15 deposited with the CCDC.	2019-12-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3848(11)
_cell_length_b                   23.950(3)
_cell_length_c                   16.0358(17)
_cell_measurement_reflns_used    2737
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      27.1450
_cell_measurement_theta_min      3.6180
_cell_volume                     4756.5(9)
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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    -58.00 -33.00   0.25   80.00    --    0.00 -53.00-118.00  100
  2  \w     10.00  35.00   0.25   80.00    --    0.00  53.00  26.00  100
  3  \w    -63.00 -34.00   0.25   80.00    --    0.00 -82.00-150.00  116
  4  \w     -5.00   7.50   0.25   80.00    --    0.00 -82.00-150.00   50
  5  \w    -28.00  11.00   0.25   80.00    --    0.00 -57.00   0.00  156
  6  \w      5.00  31.00   0.25   80.00    --    0.00 -82.00  90.00  104
  7  \w    -18.00  26.00   0.25   80.00    --    0.00  19.00  30.00  176
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0503711000
_diffrn_orient_matrix_UB_12      0.0050657000
_diffrn_orient_matrix_UB_13      0.0196497000
_diffrn_orient_matrix_UB_21      -0.0035578000
_diffrn_orient_matrix_UB_22      0.0262034000
_diffrn_orient_matrix_UB_23      -0.0204105000
_diffrn_orient_matrix_UB_31      -0.0269948000
_diffrn_orient_matrix_UB_32      -0.0127947000
_diffrn_orient_matrix_UB_33      -0.0340267000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1391
_diffrn_reflns_av_unetI/netI     0.0772
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29555
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.472
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.461
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32199
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_description       block
_exptl_crystal_F_000             2064
_exptl_crystal_preparation       'Absorb water after solvent removal'
_exptl_crystal_recrystallization_method 'Reddish black crystals'
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.956
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         4831
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1363
_refine_ls_R_factor_gt           0.0876
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0691P)^2^+20.3494P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1844
_refine_ls_wR_factor_ref         0.2108
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3164
_reflns_number_total             4831
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04685b2.cif
_cod_data_source_block           H2O@150K
_cod_depositor_comments
'Adding full bibliography for 7703063--7703069.cif.'
_cod_original_cell_volume        4756.4(8)
_cod_database_code               7703063
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_usercomment     'Co1 S1 O4 N6 C6 H12'
_shelx_estimated_absorpt_t_max   0.913
_shelx_estimated_absorpt_t_min   0.682
_reflns_odcompleteness_completeness 98.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 N5(H5), C2(H2), C3(H3), C4(H4), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C17(H17), C20(H20), C24(H24), C25(H25), C26(H26), C27(H27)
;
_shelx_res_checksum              2758
_olex2_exptl_crystal_mounting_method 'coordinate bond'
_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 2.073
_oxdiff_exptl_absorpt_empirical_full_min 0.493