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_1515549
_publ_section_title
;
 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                 111.535(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9215(15)
_cell_length_b                   31.910(3)
_cell_length_c                   9.4841(11)
_cell_measurement_reflns_used    5082
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      32.5852
_cell_measurement_theta_min      2.9938
_cell_volume                     3356.0(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      250(2)
_diffrn_detector_area_resol_mean 16.0267
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type
'SuperNova, Single source at offset), Sapphire3'
_diffrn_measurement_method       '\w and \p scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_sigmaI/netI    0.1168
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            43973
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.66
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    1.348
_exptl_absorpt_correction_T_max  0.8998
_exptl_absorpt_correction_T_min  0.7744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1748
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.862
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         11354
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.865
_refine_ls_R_factor_all          0.1371
_refine_ls_R_factor_gt           0.0530
_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^)+(0.0597P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1240
_refine_ls_wR_factor_ref         0.1372
_reflns_number_gt                4665
_reflns_number_total             11354
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1sc00015b.txt
_cod_data_source_block           shelxl
_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        3356.1(6)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1515549