#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:44:10 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180446 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/15/7211542.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7211542
loop_
_publ_author_name
'Zhan, Cai-Hong'
'Jiang, Mei-Xiang'
'Feng, Yun-Long'
'Cheng, Jian-Wen'
_publ_section_title
;
 An unusual fluorite network constructed by dinuclear manganese and
 5-carboxyl-1-carboxymethyl-3-oxidopyridimium
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              420
_journal_paper_doi               10.1039/b909889e
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C8 H9 Mn N O7'
_chemical_formula_sum            'C8 H9 Mn N O7'
_chemical_formula_weight         286.10
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.970(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3259(1)
_cell_length_b                   9.1606(1)
_cell_length_c                   11.3351(1)
_cell_measurement_reflns_used    4906
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.43
_cell_volume                     1048.890(18)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEXII (Bruker, 2006)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2002)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8815
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.43
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.283
_exptl_absorpt_correction_T_max  0.822
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            bronze
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.153
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         2389
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0232
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0284P)²+0.4097P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0587
_refine_ls_wR_factor_ref         0.0606
_reflns_number_gt                2150
_reflns_number_total             2389
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b909889e.txt
_cod_data_source_block           j
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1048.89(2)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7211542
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mn1 Mn 0.58965(2) 0.45541(2) 0.137126(18) 0.01733(8) Uani 1 1 d .
O1 O 0.43272(13) 0.47608(17) 0.23151(12) 0.0436(3) Uani 1 1 d .
O2 O 0.23526(14) 0.37404(17) 0.16403(12) 0.0443(3) Uani 1 1 d .
O3 O -0.30240(11) 0.57659(12) 0.29237(9) 0.0242(2) Uani 1 1 d .
O4 O -0.14883(12) 0.74755(11) 0.29442(10) 0.0306(3) Uani 1 1 d .
O5 O -0.01704(10) 0.14422(10) 0.46917(9) 0.0210(2) Uani 1 1 d .
O1W O 0.77042(12) 0.48600(15) 0.06291(11) 0.0331(3) Uani 1 1 d D
H1WA H 0.8310(18) 0.425(2) 0.0662(18) 0.040 Uiso 1 1 d D
H1WB H 0.767(2) 0.531(2) 0.0001(15) 0.040 Uiso 1 1 d D
O2W O -0.03900(15) 0.27287(17) 0.09115(13) 0.0441(3) Uani 1 1 d D
H2WA H -0.060(2) 0.214(2) 0.1362(19) 0.053 Uiso 1 1 d D
H2WB H 0.0379(17) 0.296(3) 0.117(2) 0.053 Uiso 1 1 d D
N1 N 0.15013(12) 0.44855(13) 0.36961(11) 0.0195(3) Uani 1 1 d .
C1 C 0.05227(15) 0.54504(15) 0.33486(13) 0.0206(3) Uani 1 1 d .
H1A H 0.0704 0.6368 0.3071 0.025 Uiso 1 1 calc R
C2 C -0.07605(14) 0.50716(16) 0.34060(12) 0.0175(3) Uani 1 1 d .
C3 C -0.10157(14) 0.37107(15) 0.38351(12) 0.0179(3) Uani 1 1 d .
H3A H -0.1879 0.3452 0.3865 0.021 Uiso 1 1 calc R
C4 C 0.00243(15) 0.27142(15) 0.42281(12) 0.0179(3) Uani 1 1 d .
C5 C 0.12865(15) 0.31528(16) 0.41178(13) 0.0204(3) Uani 1 1 d .
H5A H 0.1994 0.2512 0.4340 0.024 Uiso 1 1 calc R
C6 C -0.18491(15) 0.61910(15) 0.30547(12) 0.0196(3) Uani 1 1 d .
C7 C 0.28611(15) 0.48733(19) 0.35935(15) 0.0264(3) Uani 1 1 d .
H7A H 0.3483 0.4420 0.4250 0.032 Uiso 1 1 calc R
H7B H 0.2971 0.5923 0.3676 0.032 Uiso 1 1 calc R
C8 C 0.31900(17) 0.43967(17) 0.23970(15) 0.0266(3) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O4 Mn1 O1 95.08(5) 2_545 .
O4 Mn1 O5 167.74(4) 2_545 2
O1 Mn1 O5 89.81(5) . 2
O4 Mn1 O3 95.89(4) 2_545 1_655
O1 Mn1 O3 82.19(5) . 1_655
O5 Mn1 O3 95.91(4) 2 1_655
O4 Mn1 O5 89.93(4) 2_545 4_665
O1 Mn1 O5 100.13(5) . 4_665
O5 Mn1 O5 78.13(4) 2 4_665
O3 Mn1 O5 173.54(4) 1_655 4_665
O4 Mn1 O1W 92.95(5) 2_545 .
O1 Mn1 O1W 165.47(6) . .
O5 Mn1 O1W 84.78(5) 2 .
O3 Mn1 O1W 84.96(5) 1_655 .
O5 Mn1 O1W 91.95(4) 4_665 .
C8 O1 Mn1 147.55(13) . .
C6 O3 Mn1 125.02(9) . 1_455
C6 O4 Mn1 152.65(11) . 2
C4 O5 Mn1 123.69(8) . 2_545
C4 O5 Mn1 128.85(9) . 4_566
Mn1 O5 Mn1 101.87(4) 2_545 4_566
Mn1 O1W H1WA 125.5(14) . .
Mn1 O1W H1WB 120.4(15) . .
H1WA O1W H1WB 105.9(18) . .
H2WA O2W H2WB 108.7(19) . .
C1 N1 C5 122.23(13) . .
C1 N1 C7 119.35(12) . .
C5 N1 C7 118.41(13) . .
N1 C1 C2 119.47(13) . .
N1 C1 H1A 120.3 . .
C2 C1 H1A 120.3 . .
C3 C2 C1 119.77(13) . .
C3 C2 C6 121.21(13) . .
C1 C2 C6 118.94(13) . .
C2 C3 C4 120.44(13) . .
C2 C3 H3A 119.8 . .
C4 C3 H3A 119.8 . .
O5 C4 C5 121.07(13) . .
O5 C4 C3 122.16(13) . .
C5 C4 C3 116.76(13) . .
N1 C5 C4 121.28(13) . .
N1 C5 H5A 119.4 . .
C4 C5 H5A 119.4 . .
O4 C6 O3 125.64(14) . .
O4 C6 C2 116.39(13) . .
O3 C6 C2 117.95(12) . .
N1 C7 C8 113.03(13) . .
N1 C7 H7A 109.0 . .
C8 C7 H7A 109.0 . .
N1 C7 H7B 109.0 . .
C8 C7 H7B 109.0 . .
H7A C7 H7B 107.8 . .
O2 C8 O1 127.80(16) . .
O2 C8 C7 120.06(15) . .
O1 C8 C7 112.14(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O4 2.0987(11) 2_545
Mn1 O1 2.1273(12) .
Mn1 O5 2.1519(10) 2
Mn1 O3 2.1813(10) 1_655
Mn1 O5 2.1912(10) 4_665
Mn1 O1W 2.2185(12) .
O1 C8 1.243(2) .
O2 C8 1.240(2) .
O3 C6 1.2533(18) .
O3 Mn1 2.1813(10) 1_455
O4 C6 1.2483(17) .
O4 Mn1 2.0987(11) 2
O5 C4 1.3108(16) .
O5 Mn1 2.1519(10) 2_545
O5 Mn1 2.1912(10) 4_566
O1W H1WA 0.834(14) .
O1W H1WB 0.818(14) .
O2W H2WA 0.806(15) .
O2W H2WB 0.817(15) .
N1 C1 1.3389(19) .
N1 C5 1.3461(18) .
N1 C7 1.4761(19) .
C1 C2 1.384(2) .
C1 H1A 0.9300 .
C2 C3 1.383(2) .
C2 C6 1.513(2) .
C3 C4 1.409(2) .
C3 H3A 0.9300 .
C4 C5 1.394(2) .
C5 H5A 0.9300 .
C7 C8 1.529(2) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WA O2W 0.834(14) 1.915(14) 2.743(2) 172(2) 1_655
O1W H1WB O2 0.818(14) 2.049(15) 2.8640(19) 174(2) 3_665
O2W H2WA O3 0.806(15) 2.172(16) 2.9249(18) 156(2) 2_445
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
O4 Mn1 O1 C8 -75.0(2) 2_545
O5 Mn1 O1 C8 93.8(2) 2
O3 Mn1 O1 C8 -170.2(2) 1_655
O5 Mn1 O1 C8 15.9(2) 4_665
O1W Mn1 O1 C8 161.7(2) .
C5 N1 C1 C2 -0.8(2) .
C7 N1 C1 C2 177.85(13) .
N1 C1 C2 C3 0.8(2) .
N1 C1 C2 C6 177.75(12) .
C1 C2 C3 C4 0.8(2) .
C6 C2 C3 C4 -176.07(12) .
Mn1 O5 C4 C5 -99.60(14) 2_545
Mn1 O5 C4 C5 49.09(18) 4_566
Mn1 O5 C4 C3 81.37(15) 2_545
Mn1 O5 C4 C3 -129.94(12) 4_566
C2 C3 C4 O5 176.79(12) .
C2 C3 C4 C5 -2.29(19) .
C1 N1 C5 C4 -0.8(2) .
C7 N1 C5 C4 -179.49(13) .
O5 C4 C5 N1 -176.77(12) .
C3 C4 C5 N1 2.3(2) .
Mn1 O4 C6 O3 91.3(3) 2
Mn1 O4 C6 C2 -87.1(3) 2
Mn1 O3 C6 O4 105.48(15) 1_455
Mn1 O3 C6 C2 -76.07(15) 1_455
C3 C2 C6 O4 164.16(13) .
C1 C2 C6 O4 -12.72(19) .
C3 C2 C6 O3 -14.43(19) .
C1 C2 C6 O3 168.69(13) .
C1 N1 C7 C8 -92.06(16) .
C5 N1 C7 C8 86.68(16) .
Mn1 O1 C8 O2 -12.7(4) .
Mn1 O1 C8 C7 168.06(17) .
N1 C7 C8 O2 -0.8(2) .
N1 C7 C8 O1 178.49(14) .
