Manganese Ethylenediammonium Bis(sulfate) Tetrahydrate
Chaabouni, S.; Kamoun, S.; Daoud, A.; Jouini, T.; Acta Crystallographica Section C 52 (1996) 505–506; doi:10.1107/S0108270195011048

data_2004599
_publ_contact_author
;
 Prof. T. Jouini
 D\'epartement de Chimie
 Facult\'e des Sciences
 Campus Universitaire
 Tunis 1060
 Tunisie
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_publ_section_title
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 Manganese Ethylenediammonium Bis(sulfate) Tetrahydrate
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_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              505
_journal_page_last               506
_journal_paper_doi               10.1107/S0108270195011048
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '(C2 H10 N2)[Mn(S O4)2 (H2 O)4]'
_chemical_formula_moiety         '[(NH3)2(CH2)2] [Mn(H2O)4] (SO4)2'
_chemical_formula_structural     '[(NH3)2(CH2)2] [Mn(H2O)4] (SO4)2'
_chemical_formula_sum            'C2 H18 Mn N2 O12 S2'
_chemical_formula_weight         381.24
_chemical_name_systematic
;
 Manganese Ethylenediammonium Bis(sulfate) Tetrahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_cell_angle_beta                 72.02(2)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      14
_cell_volume                     327.01(17)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'CAD4 diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
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_diffrn_reflns_av_sigmaI/netI    0.0092
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_diffrn_reflns_limit_k_min       -8
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_diffrn_reflns_theta_min         2.96
_diffrn_standards_decay_%        0.13
_diffrn_standards_interval_count 400
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.391
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type
'empirical via \y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.936
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_exptl_crystal_density_method    picnometry
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_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
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_refine_ls_restrained_S_obs      1.167
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_obs          0.0329
_refine_ls_shift/esd_max         0.058
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0716P)^2^+0.2061P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1019
_refine_ls_wR_factor_obs         0.1014
_reflns_number_observed          1113
_reflns_number_total             1145
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            du1123.cif
_cod_data_source_block           cha2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0716P)^2^+0.2061P] 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^)+(0.0716P)^2^+0.2061P] 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        327.0(2)
_cod_database_code               2004599