Mn(II) Staircase Structures Stitched by Water Clusters to a 3D Metal-Organic Open Framework: X-ray Structural and Magnetic Studies
Sujit K. Ghosh; Joan Ribas; M. Salah El Fallah; Parimal K. Bharadwaj; Inorganic Chemistry 44 (2005) 3856–3862; doi:10.1021/ic050102w

data_4308912
_publ_section_title
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Mn(II) Staircase Structures Stitched by Water Clusters to a 3D
Metal-Organic Open Framework: X-ray Structural and Magnetic Studies
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3856
_journal_page_last               3862
_journal_paper_doi               10.1021/ic050102w
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C14 H22 Mn2 N2 O18'
_chemical_formula_sum            'C14 H22 Mn2 N2 O18'
_chemical_formula_weight         616.22
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_beta                 74.143(5)
_cell_angle_gamma                80.076(2)
_cell_formula_units_Z            2
_cell_length_a                   9.495(3)
_cell_length_b                   10.733(5)
_cell_length_c                   11.065(4)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.04
_cell_volume                     1068.5(7)
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45  (Bruker, 2003)'
_computing_molecular_graphics    'Diamond 2.1e'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       /w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0145
_diffrn_reflns_av_sigmaI/netI    0.0281
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_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
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_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.93
_diffrn_standards_decay_%        <0.05
_exptl_absorpt_coefficient_mu    1.280
_exptl_absorpt_correction_T_max  0.8615
_exptl_absorpt_correction_T_min  0.8023
_exptl_crystal_colour            Light_Purple
_exptl_crystal_density_diffrn    1.915
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Rectangular parallelopiped'
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
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_refine_diff_density_max         0.775
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         5096
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_refine_ls_R_factor_all          0.0464
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_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0253P)^2^+2.5733P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1052
_reflns_number_gt                4949
_reflns_number_total             5096
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050102wsi20050122_100517.cif
_cod_data_source_block           {[Mn2(cda)2.4H2O].4H2O}n,1
_cod_depositor_comments
;
The following automatic conversions were performed:
_cell_measurement_temperature value '100K' changed to '100' - value
should be numeric, i.e.'FLOAT or 'INT' without temperature
units.
_diffrn_ambient_temperature value '100K' changed to '100' -
value should be numeric, i.e.'FLOAT or 'INT' without temperature
units.
Automatic conversion script
Id: cif_fix_values 1391 2010-09-07 12:51:13Z saulius 

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
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_cod_original_cell_volume        1068.5(9)
_cod_database_code               4308912