Structure, Ferromagnetic Ordering, Anisotropy, and Spin Reorientation for the Two-Dimensional Cyano-Bridged Bimetallic Compound K2Mn3(H2O)6[Mo(CN)7]2.6H2O
Joulia Larionova; Olivier Kahn; Stéphane Gohlen; Lahcène Ouahab; Rodolphe Clérac; Journal of the American Chemical Society 121 (1999) 3349–3356; doi:10.1021/ja9832717

data_4116351
_publ_section_title
;
 Structure, Ferromagnetic Ordering, Anisotropy, and Spin Reorientation for
 the Two-Dimensional Cyano-Bridged Bimetallic Compound
 K2Mn3(H2O)6[Mo(CN)7]2.6H2O
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3349
_journal_page_last               3356
_journal_paper_doi               10.1021/ja9832717
_journal_volume                  121
_journal_year                    1999
_chemical_formula_sum            'C14 H24 K2 Mn3 Mo2 N14 O12'
_chemical_formula_weight         1015.37
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 96.038(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   31.019(12)
_cell_length_b                   7.1857(12)
_cell_length_c                   8.103(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.546
_cell_measurement_theta_min      2.522
_cell_volume                     1796.1(10)
_computing_cell_refinement       'Enraf-Nonius CAD4'
_computing_data_collection       'Enraf-Nonius CAD4'
_computing_data_reduction        MolEN
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.499
_diffrn_measured_fraction_theta_max 0.499
_diffrn_measurement_device_type  'Enraf-Nonius CDA4'
_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
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_diffrn_reflns_theta_max         26.95
_diffrn_reflns_theta_min         1.32
_diffrn_standards_decay_%        -0.5
_diffrn_standards_interval_count 250
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.004
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_exptl_crystal_description       plates
_exptl_crystal_F_000             998
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.977
_refine_diff_density_min         -1.180
_refine_diff_density_rms         0.221
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
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_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0548P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1419
_reflns_number_gt                1272
_reflns_number_total             2107
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9832717.cif
_cod_data_source_block           z2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'Monoclinique' was replaced with
'monoclinic' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0548P)^2^+0.0000P] 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^)+(0.0548P)^2^+0.0000P] 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        1796.1(9)
_cod_database_code               4116351