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_7035218
_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
;
2015-05-15 deposited with the CCDC.
2015-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                105.370(3)
_cell_angle_beta                 93.751(3)
_cell_angle_gamma                105.820(3)
_cell_formula_units_Z            2
_cell_length_a                   12.3828(4)
_cell_length_b                   13.9794(5)
_cell_length_c                   21.2486(8)
_cell_measurement_reflns_used    12638
_cell_measurement_temperature    180
_cell_measurement_theta_max      28.0740
_cell_measurement_theta_min      4.1280
_cell_volume                     3374.5(2)
_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_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      180
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details
;
  1 omega   52.00   84.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -        8.8364   38.0000  -30.0000 32

  2 omega    4.00   30.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -        8.8364  -57.0000 -120.0000 26

  3 omega  -23.00   24.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -        8.8364   79.0000   71.0000 47

  4 omega  -15.00   31.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -        8.8364  -38.0000    0.0000 46

  5 omega  -16.00   50.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -        8.8364  -99.0000  150.0000 66

  6 omega  -46.00  -20.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -        8.8364  -38.0000  -30.0000 26

  7 omega  -37.00   64.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.6957   57.0000 -180.0000 101

  8 omega  -31.00   -4.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.6957   57.0000   30.0000 27

  9 omega  -38.00   64.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.6957   57.0000  -90.0000 102
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_orient_matrix_UB_11      -0.0123078000
_diffrn_orient_matrix_UB_12      0.0120829000
_diffrn_orient_matrix_UB_13      -0.0295272000
_diffrn_orient_matrix_UB_21      -0.0561990000
_diffrn_orient_matrix_UB_22      -0.0337136000
_diffrn_orient_matrix_UB_23      -0.0048344000
_diffrn_orient_matrix_UB_31      -0.0177367000
_diffrn_orient_matrix_UB_32      0.0419877000
_diffrn_orient_matrix_UB_33      0.0181730000
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            38585
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    1.006
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.543
_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          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.083
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixd
_refine_ls_matrix_type           full
_refine_ls_number_parameters     907
_refine_ls_number_reflns         13027
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.000
_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^+5.6966P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1439
_reflns_number_gt                10254
_reflns_number_total             13027
_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_database_code               7035218
_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 C(H,H) groups
2. Restrained distances
 O1W-H1WA
 0.85 with sigma of 0.02
 H1WA-O1W = H1WA-H1WB
 0.84 with sigma of 0.02
 H1WB-H1WA
 1.46 with sigma of 0.02
 O1W-H1WB = O1W-H1WA
 0.84 with sigma of 0.02
 C1-H1 = C23-H23
 0.96 with sigma of 0.02
;
_olex2_submission_special_instructions 'No special instructions were received'