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_4313281
_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 O3'
_chemical_formula_weight         537.2
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.699(4)
_cell_length_b                   12.1344(16)
_cell_length_c                   12.639(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    230
_cell_volume                     1947.6(8)
_computing_cell_refinement       'Enraf-Nonius CAD4'
_computing_data_collection       'Enraf-Nonius CAD4'
_computing_data_reduction
;
RC93 (Watkin, D.J., Prout, C.K., Lilley, P.M.deQ. 1994)
;
_computing_molecular_graphics
;
Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996) CAMERON, Chemical
Crystallography Laboratory, OXFORD, UK.
;
_computing_publication_material
;
 Spek, A.L. (1990). Acta Cryst. A46, C-34.
;
_computing_structure_refinement
;
CRYSTALS
Watkin, D.J., Prout, C.K. Carruthers, J.R. & Betteridge, P.W. (1996) CRYSTALS
Issue 10. Chemical Crystallography Laboratory, OXFORD, UK.
;
_computing_structure_solution
;
SIR92
Altomare, A., Cascarano, G., Giacovazzo G., Guagliardi A., Burla M.C.,
Polidori, G.  & Camalli, M. (1994) SIR92 - a program for automatic solution of
crystal structures by direct methods. J. Appl. Cryst. (27), 435-435
;
_diffrn_ambient_temperature      230
_diffrn_measurement_device_type  'Enraf Nonius Mach-3'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4382
_diffrn_reflns_theta_max         75.00
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        2.7
_diffrn_standards_interval_count 7200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    15.87
_exptl_absorpt_correction_T_max  0.720
_exptl_absorpt_correction_T_min  0.105
_exptl_absorpt_correction_type   refdelf
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_description       'small plate'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.340
_refine_diff_density_min         -1.080
_refine_ls_abs_structure_Flack   0.0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         1645
_refine_ls_number_restraints     5
_refine_ls_R_factor_gt           0.0565
_refine_ls_shift/su_max          0.006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters,
 2.15    0.316     1.57
See Carruthers, J.R. and Watkin, D.J. (1979),
Acta Cryst, A35, 698-699
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0685
_reflns_number_gt                1645
_reflns_number_total             2095
_reflns_threshold_expression     >3.00(i)
_cod_data_source_file            ic025990zsi20020830_053017_2.cif
_cod_data_source_block           compound2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/adriana/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_diffrn_ambient_temperature' value '230 K' was changed to '230' -
the value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_database_code               4313281
_exptl_absorpt_correction_detail
;
Refined from delta-F
Walker, N., and Stuart, D. Acta Cryst, (1983) A39, 158-166
Plate crystals to small for face indexing and analytical/numerical
correction
;
_diffrm_measurement_method       \w/2\q