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_7703069
_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        1.2H2O
_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             2019-11-13
_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                   12.5057(19)
_cell_length_b                   24.082(4)
_cell_length_c                   16.140(2)
_cell_measurement_reflns_used    1885
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8670
_cell_measurement_theta_min      3.6290
_cell_volume                     4860.8(12)
_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_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.975
_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      7.00  36.00   0.50  190.00    --    0.00  54.00 177.00   58
  2  \w    -65.00 -21.00   0.50  190.00    --    0.00 -81.00 -87.00   88
  3  \w     -3.00  30.00   0.50  190.00    --    0.00 -82.00-150.00   66
  4  \w    -46.00 -21.00   0.50  190.00    --    0.00 -82.00   0.00   50
  5  \w    -41.00  28.00   0.50  190.00    --    0.00 -82.00-180.00  138
  6  \w     -4.00  11.50   0.50  190.00    --    0.00  38.00-120.00   31
;
_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      0.0442349000
_diffrn_orient_matrix_UB_12      -0.0176108000
_diffrn_orient_matrix_UB_13      -0.0080934000
_diffrn_orient_matrix_UB_21      -0.0218235000
_diffrn_orient_matrix_UB_22      -0.0203474000
_diffrn_orient_matrix_UB_23      0.0269431000
_diffrn_orient_matrix_UB_31      -0.0279872000
_diffrn_orient_matrix_UB_32      -0.0119423000
_diffrn_orient_matrix_UB_33      -0.0337939000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1996
_diffrn_reflns_av_unetI/netI     0.1610
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24394
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.595
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.451
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.03304
_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    1.368
_exptl_crystal_description       block
_exptl_crystal_F_000             2064
_exptl_crystal_preparation       'Absord water after  solvent removal'
_exptl_crystal_recrystallization_method 'reddish black crystal'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         4854
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.2636
_refine_ls_R_factor_gt           0.1377
_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^)+(0.0217P)^2^+21.3333P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2281
_refine_ls_wR_factor_ref         0.2870
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2122
_reflns_number_total             4854
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04685b2.cif
_cod_data_source_block           H2O@293K
_cod_depositor_comments
'Adding full bibliography for 7703063--7703069.cif.'
_cod_original_cell_volume        4860.6(13)
_cod_database_code               7703069
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C11 H10 N O Fe1 S1'
_chemical_oxdiff_usercomment     'Co1 S1 O4 N6 C6 H12'
_shelx_estimated_absorpt_t_max   0.915
_shelx_estimated_absorpt_t_min   0.877
_reflns_odcompleteness_completeness 95.81
_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              60307
_olex2_exptl_crystal_mounting_method 'coordination boond'
_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 10.606
_oxdiff_exptl_absorpt_empirical_full_min 0.248