Photo-activation of Single Molecule Magnet Behavior in a Manganese-based Complex
Ahmed Fetoh; Goulven Cosquer; Masakazu Morimoto; Masahiro Irie; Ola El-Gammal; Gaber Abu El-Reash; Brian K. Breedlove; Masahiro Yamashita; Scientific Reports 6 (2016) 23785–; doi:10.1038/srep23785

data_1548485
_publ_section_title
;
 Photo-activation of Single Molecule Magnet Behavior in a Manganese-based
 Complex
;
_journal_name_full               'Scientific Reports'
_journal_page_first              23785
_journal_paper_doi               10.1038/srep23785
_journal_volume                  6
_journal_year                    2016
_chemical_formula_moiety
'2(C16 H14 Mn1 N2 O2), 1(C17 H8 F6 O4 S2), 4(C H4 O)'
_chemical_formula_sum            'C53 H52 F6 Mn2 N4 O12 S2'
_chemical_formula_weight         1224.98
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P -2n 2a'
_space_group_name_H-M_alt        'P 21 c n'
_symmetry_space_group_name_Hall  'P -2n 2a'
_symmetry_space_group_name_H-M   'P 21 c n'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.5329(8)
_cell_length_b                   26.757(4)
_cell_length_c                   30.620(4)
_cell_measurement_reflns_used    4890
_cell_measurement_temperature    93.1500
_cell_measurement_theta_max      23.4532
_cell_measurement_theta_min      3.0330
_cell_volume                     5352.4(12)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR 92'
_diffrn_ambient_temperature      93.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.907
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device_type
;
Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710747
_diffrn_reflns_av_R_equivalents  0.1295
_diffrn_reflns_av_unetI/netI     0.1836
_diffrn_reflns_Laue_measured_fraction_full 0.907
_diffrn_reflns_Laue_measured_fraction_max 0.907
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            18514
_diffrn_reflns_point_group_measured_fraction_full 0.714
_diffrn_reflns_point_group_measured_fraction_max 0.871
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.242
_diffrn_reflns_theta_min         4.004
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    0.637
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7848
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_description       Needle
_exptl_crystal_F_000             2520
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details
;
 Flack x determined using 1046 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         6905
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1261
_refine_ls_R_factor_gt           0.0745
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0134P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.1158
_reflns_Friedel_coverage         0.742
_reflns_Friedel_fraction_full    0.673
_reflns_Friedel_fraction_max     0.826
_reflns_number_gt                4237
_reflns_number_total             6905
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Sci-Rep-2016-6-23785-1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_space_group_crystal_system' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_database_code               1548485
_shelxl_version_number           2013-4
_shelx_res_checksum              56484
_shelx_hkl_checksum              45230