Substantial Increase of the Ordering Temperature for {MnII/MoIII(CN)7}- Based Magnets as a Function of the 3d Ion Site Geometry: Example of Two Supramolecular Materials with Tc= 75 and 106 K
Stéfania Tanase; Floriana Tuna; Philippe Guionneau; Thierry Maris; Guillaume Rombaut; Corine Mathonière; Marius Andruh; ) Olivier Kahn; Jean-Pascal Sutter; Inorganic Chemistry 42 (2003) 1625–1631; doi:10.1021/ic025990z

data_4313280
_publ_section_title
;
 Substantial Increase of the Ordering Temperature for {MnII/MoIII(CN)7}-
 Based Magnets as a Function of the 3d Ion Site Geometry: Example of Two
 Supramolecular Materials with Tc= 75 and 106 K
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1625
_journal_page_last               1631
_journal_paper_doi               10.1021/ic025990z
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C13 H15 Mn2 Mo N8 O4'
_chemical_formula_weight         553.15
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.5269(4)
_cell_length_b                   12.0208(4)
_cell_length_c                   26.1327(4)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      4.27
_cell_volume                     3935.15(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0787
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            25556
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         4.12
_exptl_absorpt_coefficient_mu    1.928
_exptl_absorpt_correction_T_max  0.9625
_exptl_absorpt_correction_T_min  0.7478
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.867
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.972
_refine_diff_density_min         -1.505
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.272
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         4303
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.268
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0757
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+76.4981P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1698
_refine_ls_wR_factor_ref         0.1753
_reflns_number_gt                3507
_reflns_number_total             4303
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025990zsi20020830_053017_1.cif
_cod_data_source_block           compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'othorhombic' was replaced with
'orthorhombic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4313280