Ferromagnetic Ordering, Anisotropy, and Spin Reorientation for the Cyano-Bridged Bimetallic Compound Mn2(H2O)5Mo(CN)7.4H2O (α Phase)
Joulia Larionova; Rodolphe Clérac; Joaquin Sanchiz; Olivier Kahn; Stéphane Golhen; Lahcène Ouahab; Journal of the American Chemical Society 120 (1998) 13088–13095; doi:10.1021/ja9739953

data_4116911
_publ_section_title
;
 Ferromagnetic Ordering, Anisotropy, and Spin Reorientation for the
 Cyano-Bridged Bimetallic Compound Mn2(H2O)5Mo(CN)7.4H2O (\a Phase)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13088
_journal_page_last               13095
_journal_paper_doi               10.1021/ja9739953
_journal_volume                  120
_journal_year                    1998
_chemical_formula_structural     'Mn2(H2O)5Mo(CN)7, 4.75H2O'
_chemical_formula_sum            'C7 H19.5 Mn2 Mo N7 O9.75'
_chemical_formula_weight         563.62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 98.11(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.885(3)
_cell_length_b                   10.406(7)
_cell_length_c                   25.233(11)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      10.578
_cell_measurement_theta_min      6.367
_cell_volume                     2049.7(18)
_computing_cell_refinement       'Nonius CAD4'
_computing_data_collection       'Nonius CAD4'
_computing_data_reduction        MolEN
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \q-2\q
_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  0.1379
_diffrn_reflns_av_sigmaI/netI    0.0736
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            5263
_diffrn_reflns_theta_max         27.92
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        -13.2
_diffrn_standards_interval_count 250
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.871
_exptl_absorpt_correction_T_max  0.999856
_exptl_absorpt_correction_T_min  0.948086
_exptl_absorpt_correction_type   'Semi empirical \y scan'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_description       'parallelepidedic block'
_exptl_crystal_F_000             1122
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.917
_refine_diff_density_min         -0.759
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.090
_refine_ls_goodness_of_fit_obs   1.129
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4871
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.303
_refine_ls_restrained_S_obs      1.129
_refine_ls_R_factor_all          0.1201
_refine_ls_R_factor_obs          0.0475
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0453P)^2^+8.2091P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1555
_refine_ls_wR_factor_obs         0.1025
_reflns_number_observed          2923
_reflns_number_total             4917
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja9739953_2.cif
_cod_data_source_block           beta
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0453P)^2^+8.2091P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0453P)^2^+8.2091P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2049.9(19)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C7 H19.50 Mn2 Mo N7 O9.75'
_cod_database_code               4116911