Photomagnetic effect in a mixed-valence {Fe II/2 Fe III/2} cyanide-bridged molecular square.
Abhishake Mondal; Yanling Li; Patrick Herson; Mannan Seuleiman; Marie-Laure Boillot; Eric Riviere; Miguel Julve; Lionel Rechignat; Azzedine Bousseksou; Rodrigue Lescouezec; Chem.Commun. 48 (2012) 5653–; doi:10.1039/c2cc17835d

data_7107746
_publ_section_title
;
 Photomagnetic effect in a mixed-valence {Fe II/2 Fe III/2}
 cyanide-bridged molecular square.
;
_journal_name_full               Chem.Commun.
_journal_page_first              5653
_journal_paper_doi               10.1039/c2cc17835d
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C84 H80 B4 Fe6 N52 O4, 4(C H4 O), 18(H2 O)'
_chemical_formula_sum            'C88 H132 B4 Fe6 N52 O26'
_chemical_formula_weight         2712.68
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                96.856(2)
_cell_angle_beta                 102.910(2)
_cell_angle_gamma                113.8610(10)
_cell_formula_units_Z            1
_cell_length_a                   13.1932(4)
_cell_length_b                   13.2686(4)
_cell_length_c                   20.6938(8)
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      30.3
_cell_measurement_theta_min      2.7
_cell_volume                     3138.52(19)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            68542
_diffrn_reflns_theta_full        26.155
_diffrn_reflns_theta_max         30.413
_diffrn_reflns_theta_min         1.039
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.762
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.56
_refine_diff_density_min         -1.12
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9607
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     729
_refine_ls_number_reflns         18373
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0633
_refine_ls_shift/su_max          0.0004445
_refine_ls_shift/su_mean         0.0000136
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
11.9 18.3 8.58 2.08
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1975
_refine_ls_wR_factor_gt          0.1818
_refine_ls_wR_factor_ref         0.1951
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              18
_reflns_limit_k_min              -18
_reflns_limit_l_max              29
_reflns_limit_l_min              0
_reflns_number_gt                15100
_reflns_number_total             18663
_reflns_threshold_expression     I>2.0\s(I)
_oxford_refine_ls_r_factor_ref   0.0734
_oxford_reflns_number_all        18619
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            c2cc17835d.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Direct' changed to 'direct'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'refu' changed to
'refU' 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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7107746