Thermal and light induced spin crossover behavior of a dinuclear Fe(ii) compound.
Cheng, Xin; Yang, Qian; Gao, Chen; Wang, Bing-Wu; Shiga, Takuya; Oshio, Hiroki; Wang, Zhe-Ming; Gao, Song; Dalton transactions (Cambridge, England : 2003) 44 (2015) 11282–11285; doi:10.1039/c5dt01755f

data_7035219
_publ_section_title
;
 Thermal and light induced spin crossover behavior of a dinuclear Fe(ii)
 compound.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11282
_journal_page_last               11285
_journal_paper_doi               10.1039/c5dt01755f
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C49 H30 Cl10 Fe2 N24 S4, H2 O'
_chemical_formula_sum            'C49 H32 Cl10 Fe2 N24 O S4'
_chemical_formula_weight         1567.43
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-04-13
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-05-13 deposited with the CCDC.
2015-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                105.680(3)
_cell_angle_beta                 94.481(2)
_cell_angle_gamma                105.261(2)
_cell_formula_units_Z            2
_cell_length_a                   12.2288(3)
_cell_length_b                   13.7545(4)
_cell_length_c                   21.2048(6)
_cell_measurement_reflns_used    11465
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      28.0760
_cell_measurement_theta_min      3.5650
_cell_volume                     3269.79(17)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 10.3914
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details
;
  1 omega  -20.00   41.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -        8.9145   57.0000  120.0000 61

  2 omega   -5.00   23.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -        8.9145  -57.0000 -180.0000 28

  3 omega  -14.00   65.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -        8.9145   38.0000  -30.0000 79

  4 omega  -64.00   33.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -        8.9145  -38.0000  120.0000 97

  5 omega   11.00   82.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -        8.9145   57.0000 -150.0000 71

  6 omega  -11.00   39.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -        8.9145  -57.0000  -30.0000 50

  7 omega  -15.00   10.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.6957  -99.0000  -30.0000 25
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0202882000
_diffrn_orient_matrix_UB_12      -0.0115797000
_diffrn_orient_matrix_UB_13      -0.0342574000
_diffrn_orient_matrix_UB_21      0.0449826000
_diffrn_orient_matrix_UB_22      0.0436602000
_diffrn_orient_matrix_UB_23      -0.0014719000
_diffrn_orient_matrix_UB_31      0.0357143000
_diffrn_orient_matrix_UB_32      -0.0332346000
_diffrn_orient_matrix_UB_33      -0.0079582000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            32526
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.88
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.038
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.664
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     817
_refine_ls_number_reflns         12566
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0514
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0667P)^2^+8.1342P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1306
_refine_ls_wR_factor_ref         0.1421
_reflns_number_gt                10192
_reflns_number_total             12566
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01755f2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7035218--7035219.cif.'
_cod_original_cell_volume        3269.78(16)
_cod_database_code               7035219
_chemical_oxdiff_formula         'Fe C H O N'
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O1-H1C = O1-H1G
 0.84 with sigma of 0.02
 H1G-H1C
 1.46 with sigma of 0.02
3. Rigid bond restraints
 N2, Fe2
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 N3, Fe2
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
Fe2 \\sim N3: within 1.7A with sigma of 0.002 and sigma for terminal atoms of
0.004
N2 \\sim Fe2: within 1.7A with sigma of 0.002 and sigma for terminal atoms of
0.004
5.a Aromatic/amide H refined with riding coordinates:
 C16(H16), C27(H27), C2(H2), C31(H31), C32(H32), C33(H33), C34(H34), C36(H36),
 C37(H37), C39(H39), C42(H42), C43(H43), C44(H44), C45(H45), C1(H1), C3(H3),
 C2AA(H2AA), C4AA(H4AA), C9(H9), C6(H6), C17(H17), C18(H18), C19(H19), C1A(H1A),
  C1B(H1B), C1D(H1D), C1E(H1E), C1F(H1F), C7(H7), C1I(H1I)
;
_olex2_submission_special_instructions 'No special instructions were received'