A hybrid magnet with coexistence of ferromagnetism and photoinduced Fe(iii) spin-crossover
Clemente-León, Miguel; Coronado, Eugenio; López-Jordà, Maurici; Desplanches, Cédric; Asthana, Saket; Wang, Hongfeng; Létard, Jean-François; Chemical Science 2 (2011) 1121–; doi:10.1039/c1sc00015b

data_1515547
_publ_section_title
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 A hybrid magnet with coexistence of ferromagnetism and photoinduced
 Fe(iii) spin-crossover
;
_journal_issue                   6
_journal_name_full               'Chemical Science'
_journal_page_first              1121
_journal_paper_doi               10.1039/c1sc00015b
_journal_volume                  2
_journal_year                    2011
_chemical_formula_sum            'C27 H26 Cl2 Cr Fe Mn N4 O14'
_chemical_formula_weight         864.21
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.984(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5561(3)
_cell_length_b                   31.6369(7)
_cell_length_c                   9.5457(3)
_cell_measurement_reflns_used    10300
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      32.2113
_cell_measurement_theta_min      2.2655
_cell_volume                     3279.77(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0579
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            26791
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.29
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    1.379
_exptl_absorpt_correction_T_max  0.8520
_exptl_absorpt_correction_T_min  0.6825
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rombic
_exptl_crystal_F_000             1748
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.997
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         10705
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0477
_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^)+(0.0228P)^2^+4.8520P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.0981
_reflns_number_gt                7817
_reflns_number_total             10705
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c1sc00015b.txt
_cod_data_source_block           120kcor
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        3279.77(15)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1515547