[NH4]2Mn3(H2O)4[Mo(CN)7]2.4H2O: Tuning Dimensionality and Ferrimagnetic Ordering Temperature by Cation Substitution
Xavier F. Le Goff; Stéphanie Willemin; Claude Coulon; Joulia Larionova; Bruno Donnadieu; Rodolphe Clérac; Inorganic Chemistry 43 (2004) 4784–4786; doi:10.1021/ic049513n

data_4311410
_publ_contact_author
;
    rodolphe clerac
;
_publ_contact_author_email       ' clerac@crpp-bordeaux.cnrs.fr '
_publ_contact_author_fax         ' 05 56 84 56 00 '
_publ_contact_author_phone       ' 05 56 84 56 50 '
_publ_section_title
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 [NH4]2Mn3(H2O)4[Mo(CN)7]2.4H2O: Tuning Dimensionality and Ferrimagnetic
 Ordering Temperature by Cation Substitution
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4784
_journal_page_last               4786
_journal_paper_doi               10.1021/ic049513n
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C14 H24 Mn3 Mo2 N16 O8'
_chemical_formula_sum            'C14 H24 Mn3 Mo2 N16 O8'
_chemical_formula_weight         901.19
_chemical_name_common            catena-[(NH4)2Mn3(H2O)4[Mo(CN)7]2]4H2O
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'Bruker SHELXTL'
_cell_angle_alpha                90.00
_cell_angle_beta                 105.92(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.025(6)
_cell_length_b                   7.1860(14)
_cell_length_c                   15.743(3)
_cell_measurement_temperature    150.0(1)
_cell_volume                     3157.6(12)
_computing_cell_refinement       'HKL Scalepack'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'HKL Denzo and Scalepack'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.0(1)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            12705
_diffrn_reflns_theta_full        34.98
_diffrn_reflns_theta_max         34.98
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    2.003
_exptl_absorpt_correction_T_max  0.647
_exptl_absorpt_correction_T_min  0.563
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   Scalepack
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.896
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1772
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.763
_refine_diff_density_min         -1.356
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         6906
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0283P)^2^+7.9453P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0852
_reflns_number_gt                5850
_reflns_number_total             6906
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049513nsi20040414_040815.cif
_cod_data_source_block           ep3c2x
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
'/home/saulius/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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3157.6(11)
_cod_database_code               4311410