Spin crossover or intra-molecular electron transfer in a cyanido-bridged Fe/Co dinuclear dumbbell: a matter of state
Jeon, Ie-Rang; Calancea, Sergiu; Panja, Anangamohan; Piñero Cruz, Dalice M.; Koumousi, Evangelia S.; Dechambenoit, Pierre; Coulon, Claude; Wattiaux, Alain; Rosa, Patrick; Mathonière, Corine; Clérac, Rodolphe; Chemical Science 4 (2013) 2463–; doi:10.1039/c3sc22069a

data_1514650
_publ_section_title
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 Spin crossover or intra-molecular electron transfer in a cyanido-bridged
 Fe/Co dinuclear dumbbell: a matter of state
;
_journal_issue                   6
_journal_name_full               'Chemical Science'
_journal_page_first              2463
_journal_paper_doi               10.1039/c3sc22069a
_journal_volume                  4
_journal_year                    2013
_chemical_formula_moiety         'C22 H11 Fe N8, 2(C16 H36 N), 6(H2 O)'
_chemical_formula_sum            'C54 H95 Fe N10 O6'
_chemical_formula_weight         1036.25
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 111.875(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.267(2)
_cell_length_b                   11.4830(13)
_cell_length_c                   26.049(3)
_cell_measurement_reflns_used    7845
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.75
_cell_measurement_theta_min      2.36
_cell_volume                     5903.4(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  'WINGX (Farrugia)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'AUTOSTRUCTURE (Bruker)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega 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  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0895
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            39068
_diffrn_reflns_theta_full        25.38
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    0.309
_exptl_absorpt_correction_T_max  0.9938
_exptl_absorpt_correction_T_min  0.9408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2252
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.853
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1337
_refine_ls_number_reflns         20672
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1395
_refine_ls_R_factor_gt           0.0846
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1405P)^2^+3.4193P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2127
_refine_ls_wR_factor_ref         0.2525
_reflns_number_gt                12993
_reflns_number_total             20672
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3sc22069a.txt
_cod_data_source_block           compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P21
_cod_database_code               1514650