Novel 3-D PtS-like Tetrazolate-Bridged Manganese(II) Complex Exhibiting Spin-Canted Antiferromagnetism and Field-Induced Spin-Flop Transition
Ying-Bing Lu; Ming-Sheng Wang; Wei-Wei Zhou; Gang Xu; Guo-Cong Guo; Jin-Shun Huang; Inorganic Chemistry 47 (2008) 8935–8942; doi:10.1021/ic801026y

data_4306104
_publ_section_title
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Novel 3-D PtS-like Tetrazolate-Bridged Manganese(II) Complex Exhibiting
Spin-Canted Antiferromagnetism and Field-Induced Spin-Flop Transition
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8935
_journal_page_last               8942
_journal_paper_doi               10.1021/ic801026y
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         Mn3(C8N36O6H18)
_chemical_formula_sum            'C8 H18 Mn3 N36 O6'
_chemical_formula_weight         879.40
_chemical_melting_point          ?
_chemical_name_common            Mn3(C8N36O6H18)
_chemical_name_systematic        Mn3(C8N36O6H18)
_space_group_IT_number           72
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2 2c'
_symmetry_space_group_name_H-M   'I b a m'
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
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_cell_length_b                   11.406(4)
_cell_length_c                   25.703(8)
_cell_measurement_temperature    293(2)
_cell_volume                     2722.4(16)
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_computing_data_collection       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2002)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Siemens SHELXTL^TM^ 5'
_computing_structure_refinement  'Siemens SHELXTL^TM^ 5'
_computing_structure_solution    'Siemens SHELXTL^TM^ 5'
_diffrn_ambient_temperature      293(2)
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_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_theta_full        25.33
_diffrn_reflns_theta_max         25.33
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_exptl_absorpt_coefficient_mu    1.479
_exptl_absorpt_correction_T_max  1.0000
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'
_exptl_crystal_colour            'pale red'
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_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       blcok
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_refine_ls_extinction_coef       0.0067(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1369
_refine_ls_wR_factor_ref         0.1380
_reflns_number_gt                1246
_reflns_number_total             1262
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801026y_si_002_1.cif
_cod_data_source_block           72
_cod_depositor_comments
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The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
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_cod_original_cell_volume        2722.5(15)
_cod_database_code               4306104