Structure of bis(hydronium) bis(pyrazine-2,3-dicarboxylato)manganate, a polymeric Mn^II^ complex
Nepveu, F.; Berkaoui, M. 'H.; Walz, L.; Acta Crystallographica Section C 49 (1993) 1465–1466; doi:10.1107/S0108270193003324

data_2001439
_publ_section_title
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 Structure of bis(hydronium) bis(pyrazine-2,3-dicarboxylato)manganate,
 a polymeric Mn^II^ complex
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_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1465
_journal_page_last               1466
_journal_paper_doi               10.1107/S0108270193003324
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C12 H4 Mn N4 O8,2(H3 O)'
_chemical_formula_sum            'C12 H10 Mn N4 O10'
_chemical_formula_weight         425.17
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           ' SHELX76, except Mn (Cromer & Mann, 1968)'
_cell_angle_alpha                90.
_cell_angle_beta                 114.753(7)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   14.484(2)
_cell_length_b                   8.4800(10)
_cell_length_c                   13.0870(10)
_cell_measurement_reflns_used    86
_cell_measurement_temperature    293
_cell_measurement_theta_max      13
_cell_measurement_theta_min      5
_cell_volume                     1459.7(3)
_diffrn_measurement_device       'Stoe Stadi-4'
_diffrn_measurement_method       \w-\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0125
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3855
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.901
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.93
_exptl_crystal_density_meas      1.92
_exptl_crystal_description       'square bipyramid'
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.4
_refine_diff_density_min         -0.4
_refine_ls_extinction_coef       5.4E-4
_refine_ls_extinction_method     'SHELX76 (Sheldrick, 1976)'
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     144
_refine_ls_number_reflns         1730
_refine_ls_R_factor_obs          0.0332
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1.4/\s^2^(F~o~)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0242
_reflns_number_observed          1730
_reflns_number_total             2039
_reflns_observed_criterion       F~o~>3\s(F~o~)]
_cod_data_source_file            du1014.cif
_cod_data_source_block           du1014_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1.4/\s^2^(F~o~)' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1.4/\s^2^(F~o~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        1459.71
_cod_database_code               2001439