#------------------------------------------------------------------------------
#$Date: 2016-02-19 15:29:56 +0100 (vie 19 de feb de 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/14/2001439.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2001439
loop_
_publ_author_name
'Nepveu, F.'
'Berkaoui, M. 'H.'
'Walz, L.'
_publ_section_title
;
 Structure of bis(hydronium) bis(pyrazine-2,3-dicarboxylato)manganate,
 a polymeric MnII complex
;
_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       ω-θ
_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/σ²(Fₒ)'
_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
;
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 
;
_cod_original_cell_volume        1459.71
_cod_database_code               2001439
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Mn(1) .00000 .01081(5) .25000 .01850(10)
O(1) .12703(9) -.03970(10) .40730(10) .0245(5)
O(2) .18569(9) -.1749(2) .56800(10) .0272(5)
O(3) .08248(9) -.20010(10) .71932(9) .0247(5)
O(4) .08340(10) -.45030(10) .66910(10) .0333(5)
O(5) .14520(10) -.5470(2) .86870(10) .0305(6)
C(1) .11600(10) -.1298(2) .47720(10) .0180(6)
C(2) .05830(10) -.3091(2) .64930(10) .0183(6)
C(3) .01020(10) -.1882(2) .45220(10) .0159(6)
C(4) -.01500(10) -.2723(2) .52810(10) .0166(6)
N(1) -.11040(10) -.3229(2) .49990(10) .0216(5)
C(5) -.18060(10) -.2849(2) .39760(10) .0248(7)
C(6) -.15610(10) -.1976(2) .32290(10) .0229(6)
N(2) -.06120(10) -.1513(2) .34910(10) .0184(5)
H(5) -.2450(10) -.323(2) .3820(10) .032(5)
H(6) -.2070(10) -.168(2) .2520(10) .031(5)
H(O5) .124(2) -.496(3) .790(2) .072(8)
H(O5)' .138(2) -.469(3) .911(2) .067(9)
H(O5)" .217(2) -.597(4) .899(2) .122(12)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O(3) Mn(1) O(3) 82.62(7)
O(3) Mn(1) O(1) 106.92(4)
O(3) Mn(1) O(1) 90.45(4)
O(3) Mn(1) N(2) 88.01(5)
O(3) Mn(1) N(2) 158.44(4)
O(1) Mn(1) O(1) 157.05(5)
O(1) Mn(1) N(2) 73.71(5)
O(1) Mn(1) N(2) 92.48(5)
N(2) Mn(1) N(2) 106.83(9)
O(1) C(1) O(2) 125.40(10)
O(1) C(1) C(3) 118.00(10)
O(2) C(1) C(3) 116.50(10)
O(3) C(2) O(4) 126.40(10)
O(3) C(2) C(4) 118.20(10)
O(4) C(2) C(4) 115.30(10)
N(2) C(3) C(4) 120.90(10)
N(2) C(3) C(1) 115.10(10)
C(4) C(3) C(1) 124.00(10)
N(1) C(4) C(3) 121.00(10)
N(1) C(4) C(2) 114.10(10)
C(3) C(4) C(2) 124.80(10)
C(5) N(1) C(4) 117.5(2)
N(1) C(5) C(6) 121.50(10)
N(2) C(6) C(5) 121.2(2)
C(6) N(2) C(3) 117.8(2)
H(O5)' O(5) H(O5)" 115(2)
H(O5)' O(5) H(O5) 104(2)
H(O5)" O(5) H(O5) 113(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Mn(1) O(3) 2.1370(10)
Mn(1) O(1) 2.1530(10)
Mn(1) N(2) 2.307(2)
O(1) C(1) 1.252(2)
O(2) C(1) 1.254(2)
O(3) C(2) 1.244(2)
O(4) C(2) 1.247(2)
C(1) C(3) 1.510(2)
C(2) C(4) 1.527(2)
C(3) N(2) 1.349(2)
C(3) C(4) 1.390(2)
C(4) N(1) 1.343(2)
N(1) C(5) 1.338(2)
C(5) C(6) 1.386(3)
C(6) N(2) 1.329(2)
C(2) C(5) 1.386(2)
C(5) H(5) 0.930(10)
C(6) H(6) 0.950(10)
O(5) H(O5) 1.04(3)
O(5) H(O5)' 0.90(3)
O(5) H(O5)" 1.04(3)
