Stimuli Responsive Hybrid Magnets: Tuning the Photoinduced Spin-Crossover in Fe(III) Complexes Inserted into Layered Magnets
Miguel Clemente-León; Eugenio Coronado; Maurici López-Jordà; João C. Waerenborgh; Cédric Desplanches; Hongfeng Wang; Jean-François Létard; Andreas Hauser; Antoine Tissot; Journal of the American Chemical Society 135 (2013) 8655–8667; doi:10.1021/ja402674x

data_4119889
_publ_section_title
;
 Stimuli Responsive Hybrid Magnets: Tuning the Photoinduced Spin-Crossover
 in Fe(III) Complexes Inserted into Layered Magnets
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8655
_journal_page_last               8667
_journal_paper_doi               10.1021/ja402674x
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C20 H24 Ga N4 O2, C6 Cr Mn O12, C H2 Cl2'
_chemical_formula_sum            'C27 H26 Cl2 Cr Ga Mn N4 O14'
_chemical_formula_weight         878.08
_chemical_name_systematic
;
 ?
;
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2013-03-12
_audit_creation_method
;
  Olex2 1.2
  (compiled Dec  5 2012 16:17:34, GUI svn.r4385)
;
_cell_angle_alpha                90
_cell_angle_beta                 112.297(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0528(9)
_cell_length_b                   32.1554(15)
_cell_length_c                   9.4707(6)
_cell_measurement_reflns_used    4420
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      75.2920
_cell_measurement_theta_min      2.7461
_cell_volume                     3396.0(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      273(2)
_diffrn_detector_area_resol_mean 10.4679
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_details
;
  1 omega -129.00    1.00   1.0000    8.1851
omega____ theta____ kappa____ phi______ frames
    -      -37.9191  -77.0000  -60.0000 130

  2 omega  -13.00   14.00   1.0000    8.1851
omega____ theta____ kappa____ phi______ frames
    -       37.9191  -57.0000  120.0000 27

  3 omega  -19.00   15.00   1.0000    8.1851
omega____ theta____ kappa____ phi______ frames
    -      -70.5000   30.0000   90.0000 34

  4 omega   25.00   88.00   1.0000    8.1851
omega____ theta____ kappa____ phi______ frames
    -      110.7256  -30.0000   30.0000 63

  5 omega   62.00   97.00   1.0000    8.1851
omega____ theta____ kappa____ phi______ frames
    -      110.7256  -45.0000 -150.0000 35

  6 omega   38.00   75.00   1.0000    8.1851
omega____ theta____ kappa____ phi______ frames
    -      110.7256  -30.0000  -30.0000 37

  7 omega  100.00  127.00   1.0000    8.1851
omega____ theta____ kappa____ phi______ frames
    -      110.7256  111.0000   30.0000 27

  8 omega  133.00  176.00   1.0000    8.1851
omega____ theta____ kappa____ phi______ frames
    -      110.7256  105.0000  -88.0000 43

  9 omega  148.00  178.00   1.0000    8.1851
omega____ theta____ kappa____ phi______ frames
    -      110.7256  111.0000   30.0000 30

 10 omega   31.00   61.00   1.0000    8.1851
omega____ theta____ kappa____ phi______ frames
    -      110.7256  -45.0000 -150.0000 30

 11 omega   26.00   79.00   1.0000    8.1851
omega____ theta____ kappa____ phi______ frames
    -      110.7256  -30.0000  -90.0000 53

 12 omega  -94.00   -6.00   1.0000    8.1900
omega____ theta____ kappa____ phi______ frames
    -      -37.8422  125.0000 -180.0000 88

 13 omega -116.00   -2.00   1.0000    8.1900
omega____ theta____ kappa____ phi______ frames
    -      -37.8422  -57.0000    0.0000 114

 14 omega   40.00   91.00   1.0000    8.1900
omega____ theta____ kappa____ phi______ frames
    -       37.8422 -125.0000 -180.0000 51

 15 omega  -30.00    8.00   1.0000   13.9247
omega____ theta____ kappa____ phi______ frames
    -      -70.5000   30.0000 -180.0000 38

 16 omega  -48.00   15.00   1.0000   13.9247
omega____ theta____ kappa____ phi______ frames
    -      -70.5000   30.0000 -120.0000 63

 17 omega  -29.00   -3.00   1.0000   13.9247
omega____ theta____ kappa____ phi______ frames
    -      -70.5000   30.0000  120.0000 26

 18 omega   90.00  116.00   1.0000   13.9247
omega____ theta____ kappa____ phi______ frames
    -      110.7256 -111.0000  -30.0000 26

 19 omega   61.00   87.00   1.0000   13.9247
omega____ theta____ kappa____ phi______ frames
    -      110.7256 -111.0000  -30.0000 26

 20 omega  118.00  177.00   1.0000   13.9247
omega____ theta____ kappa____ phi______ frames
    -      110.7256  111.0000  -30.0000 59

 21 omega   81.00  130.00   1.0000   13.9247
omega____ theta____ kappa____ phi______ frames
    -      110.7256  -77.0000 -120.0000 49

 22 omega   48.00  108.00   1.0000   13.9247
omega____ theta____ kappa____ phi______ frames
    -      110.7256  -94.0000  120.0000 60

 23 omega   30.00   56.00   1.0000   13.9247
omega____ theta____ kappa____ phi______ frames
    -      110.7256  -30.0000 -180.0000 26

 24 omega   60.00   89.00   1.0000   13.9247
omega____ theta____ kappa____ phi______ frames
    -      110.7256  -30.0000 -180.0000 29

 25 omega   75.00  177.00   1.0000   13.9247
omega____ theta____ kappa____ phi______ frames
    -      110.7256   15.0000   30.0000 102

 26 omega   25.00   87.00   1.0000   13.9247
omega____ theta____ kappa____ phi______ frames
    -      110.7256  -30.0000   90.0000 62

 27 omega   58.00   93.00   1.0000   13.9247
omega____ theta____ kappa____ phi______ frames
    -      110.7256  -45.0000   -2.0000 35

 28 omega   23.00   61.00   1.0000   13.9247
omega____ theta____ kappa____ phi______ frames
    -      110.7256   15.0000   30.0000 38

 29 omega   86.00  114.00   1.0000   13.9247
omega____ theta____ kappa____ phi______ frames
    -      110.7256 -111.0000 -150.0000 28

 30 omega   49.00   75.00   1.0000   13.9247
omega____ theta____ kappa____ phi______ frames
    -      110.7256  -77.0000 -120.0000 26

 31 omega   34.00   60.00   1.0000   13.9247
omega____ theta____ kappa____ phi______ frames
    -      110.7256  -45.0000   30.0000 26

 32 omega   24.00  109.00   1.0000   13.9247
omega____ theta____ kappa____ phi______ frames
    -      110.7256  -94.0000   30.0000 85
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0991104000
_diffrn_orient_matrix_UB_12      0.0087869000
_diffrn_orient_matrix_UB_13      0.1573025000
_diffrn_orient_matrix_UB_21      0.0899810000
_diffrn_orient_matrix_UB_22      -0.0246845000
_diffrn_orient_matrix_UB_23      -0.0467852000
_diffrn_orient_matrix_UB_31      0.0338783000
_diffrn_orient_matrix_UB_32      0.0401076000
_diffrn_orient_matrix_UB_33      -0.0634282000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            24305
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        72.500
_diffrn_reflns_theta_max         75.516
_diffrn_reflns_theta_min         2.749
_diffrn_source                   'SuperNova (Cu) x-ray Source'
_exptl_absorpt_coefficient_mu    8.594
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'brownish violet'
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         6650
_refine_ls_number_restraints     123
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1088
_refine_ls_R_factor_gt           0.0709
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0919P)^2^+7.2885P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1855
_refine_ls_wR_factor_ref         0.2248
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4235
_reflns_number_total             6650
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja402674x_si_008.cif
_cod_data_source_block           ga
_cod_database_code               4119889
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. others
 Fixed Sof: Mn2(0.5) Cr2(0.5) Cr1(0.5) Mn1(0.5)
 Fixed Uiso: H30A(0.1) H30(0.1) H35A(0.103) H35(0.103) H26(0.087) H24(0.093)
 H21(0.089) H22(0.108) H39(0.093) H23(0.112) H41(0.116) H42(0.134) H43(0.139)
 H44(0.124) H37A(0.123) H37B(0.123) H36A(0.152) H36B(0.152) H47A(0.182)
 H47B(0.182) H47C(0.182) H47D(0.182) H31A(0.153) H31B(0.153) H32A(0.158)
 H32B(0.158) H31C(0.172) H31D(0.172) H32C(0.168) H32D(0.168) H28A(0.092)
 H28B(0.092) H29A(0.114) H29B(0.114) H29C(0.114) H29D(0.114) H28C(0.1) H28D(0.1)
 Fixed X: H30A(0.7307) H30(0.7556) H35A(0.5944) H35(0.574) H26(0.8267)
 H24(0.7421) H21(0.3568) H22(0.3886) H39(0.3392) H23(0.5839) H41(0.3133)
 H42(0.3731) H43(0.5645) H44(0.6884) H37A(0.3113) H37B(0.414) H36A(0.4176)
 H36B(0.3953) H47A(1.3503) H47B(1.2477) H47C(1.256) H47D(1.2165) H31A(0.817)
 H31B(0.7826) H32A(0.5815) H32B(0.6341) H31C(0.7635) H31D(0.6317) H32C(0.6473)
 H32D(0.7379) H28A(0.888) H28B(0.9354) H29A(0.8428) H29B(0.9261) H29C(0.9298)
 H29D(0.8685) H28C(0.9353) H28D(0.8686)
 Fixed Y: H30A(0.0769) H30(0.076) H35A(0.1939) H35(0.1929) H26(0.1906)
 H24(0.2278) H21(0.1971) H22(0.2388) H39(0.0577) H23(0.2531) H41(0.0082) H42(-
 0.0283) H43(-0.018) H44(0.032) H37A(0.1166) H37B(0.1021) H36A(0.1703)
 H36B(0.1772) H47A(0.1126) H47B(0.1109) H47C(0.1144) H47D(0.087) H31A(0.1495)
 H31B(0.1074) H32A(0.1203) H32B(0.1629) H31C(0.1131) H31D(0.1028) H32C(0.1748)
 H32D(0.1825) H28A(0.1725) H28B(0.1536) H29A(0.0884) H29B(0.0993) H29C(0.1085)
 H29D(0.1523) H28C(0.1512) H28D(0.1089)
 Fixed Z: H30A(0.7801) H30(0.7674) H35A(0.7269) H35(0.6886) H26(0.4427)
 H24(0.2176) H21(0.1742) H22(-0.0034) H39(0.4784) H23(0.0158) H41(0.289)
 H42(0.1245) H43(0.1308) H44(0.2849) H37A(0.5943) H37B(0.7467) H36A(0.7692)
 H36B(0.5966) H47A(0.0226) H47B(0.0865) H47C(0.0913) H47D(-0.055) H31A(0.9391)
 H31B(0.9987) H32A(0.8829) H32B(0.9574) H31C(0.9897) H31D(0.8792) H32C(0.9586)
 H32D(0.8759) H28A(0.7542) H28B(0.6328) H29A(0.6401) H29B(0.8088) H29C(0.8724)
 H29D(0.8687) H28C(0.658) H28D(0.6006)
;
_shelx_res_checksum              13121
_shelxl_version_number           2013-2