#------------------------------------------------------------------------------
#$Date: 2017-03-29 04:31:01 +0200 (Wed 29 de Mar de 2017) $
#$Revision: 194571 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/26/7042614.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_7042614
loop_
_publ_author_name
'Behera, Jogendra Nath'
'Tiwari, Ranjay K.'
_publ_section_title
;
 Organic--inorganic hybrid Three-Dimensional Metal Sulfite- Oxalate with
 honeycomb-like structures
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT00477J
_journal_year                    2017
_chemical_formula_moiety         'C H2 Mn Na O6 S'
_chemical_formula_sum            'C H2 Mn Na O6 S'
_chemical_formula_weight         220.02
_chemical_name_systematic        'manganesesulfite complex'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-10-17 deposited with the CCDC.
2017-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 115.424(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.1457(4)
_cell_length_b                   6.3087(2)
_cell_length_c                   11.5051(4)
_cell_measurement_reflns_used    7260
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.48
_cell_measurement_theta_min      3.49
_cell_volume                     1123.95(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9221
_diffrn_reflns_theta_full        30.48
_diffrn_reflns_theta_max         30.48
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    2.759
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.3760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_recrystallization_method hydrothermal
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       0.0115(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1701
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0236
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0080P)²+2.8050P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0550
_refine_ls_wR_factor_ref         0.0554
_reflns_number_gt                1650
_reflns_number_total             1701
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt00477j2.cif
_cod_data_source_block           monoc
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               7042614
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.186206(16) 0.10346(4) 0.36335(2) 0.01172(9) Uani 1 1 d .
S1 S 0.25674(3) -0.12556(6) 0.64134(4) 0.01123(10) Uani 1 1 d .
O4 O 0.26791(8) 0.07586(19) 0.57326(12) 0.0158(2) Uani 1 1 d .
O1 O 0.07386(8) 0.1351(2) 0.41147(12) 0.0187(3) Uani 1 1 d .
C1 C 0.00112(11) 0.1327(3) 0.31778(16) 0.0147(3) Uani 1 1 d .
O1W O -0.05767(10) 0.3681(3) 0.54264(16) 0.0265(3) Uani 1 1 d D
O2 O -0.07049(9) 0.1322(3) 0.32325(13) 0.0240(3) Uani 1 1 d .
Na1 Na 0.08755(5) 0.31097(17) 0.59844(8) 0.0307(2) Uani 1 1 d .
O5 O 0.27335(8) -0.05194(19) 0.77600(12) 0.0152(2) Uani 1 1 d .
O3 O 0.33678(8) -0.25797(19) 0.66349(12) 0.0159(2) Uani 1 1 d .
H2W1 H -0.079(2) 0.284(4) 0.485(2) 0.047(9) Uiso 1 1 d D
H1W1 H -0.086(2) 0.348(5) 0.584(3) 0.041(8) Uiso 1 1 d .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mn1 0.01279(13) 0.01172(13) 0.01077(13) -0.00056(8) 0.00516(10) -0.00019(8)
S1 0.01373(19) 0.00974(17) 0.01033(18) 0.00035(12) 0.00528(14) -0.00069(12)
O4 0.0230(6) 0.0109(5) 0.0114(5) 0.0024(4) 0.0055(5) -0.0020(4)
O1 0.0139(6) 0.0276(7) 0.0130(6) -0.0026(5) 0.0042(5) -0.0004(5)
C1 0.0151(7) 0.0162(7) 0.0133(7) -0.0015(5) 0.0066(6) -0.0004(6)
O1W 0.0239(7) 0.0332(8) 0.0267(8) -0.0071(6) 0.0151(6) -0.0083(6)
O2 0.0143(6) 0.0435(9) 0.0159(6) -0.0059(6) 0.0080(5) -0.0027(6)
Na1 0.0215(4) 0.0495(6) 0.0185(4) -0.0071(4) 0.0060(3) -0.0024(4)
O5 0.0202(6) 0.0161(5) 0.0122(5) -0.0014(4) 0.0098(5) 0.0003(5)
O3 0.0197(6) 0.0124(5) 0.0191(6) 0.0009(4) 0.0115(5) 0.0031(4)
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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
O5 Mn1 O4 94.19(5) 6 7_556
O5 Mn1 O3 84.48(5) 6 7_546
O4 Mn1 O3 167.95(5) 7_556 7_546
O5 Mn1 O4 104.82(5) 6 .
O4 Mn1 O4 74.93(5) 7_556 .
O3 Mn1 O4 93.78(5) 7_546 .
O5 Mn1 O2 94.14(5) 6 2
O4 Mn1 O2 107.00(5) 7_556 2
O3 Mn1 O2 85.05(5) 7_546 2
O4 Mn1 O2 160.82(5) . 2
O5 Mn1 O1 167.36(5) 6 .
O4 Mn1 O1 93.45(5) 7_556 .
O3 Mn1 O1 90.10(5) 7_546 .
O4 Mn1 O1 86.89(5) . .
O2 Mn1 O1 73.97(5) 2 .
O5 S1 O3 103.55(7) . .
O5 S1 O4 104.77(7) . .
O3 S1 O4 103.62(7) . .
O5 S1 Na1 48.83(5) . 4_546
O3 S1 Na1 54.80(5) . 4_546
O4 S1 Na1 110.90(5) . 4_546
S1 O4 Mn1 134.29(7) . 7_556
S1 O4 Mn1 117.27(7) . .
Mn1 O4 Mn1 105.07(5) 7_556 .
C1 O1 Mn1 115.67(11) . .
C1 O1 Na1 117.87(11) . .
Mn1 O1 Na1 120.93(6) . .
O1 C1 O2 126.26(16) . .
O1 C1 C1 117.01(19) . 2
O2 C1 C1 116.72(19) . 2
Na1 O1W Na1 101.63(6) . 5_566
C1 O2 Mn1 116.05(11) . 2
C1 O2 Na1 103.98(12) . 5_556
Mn1 O2 Na1 93.02(5) 2 5_556
O1W Na1 O1 98.46(6) . .
O1W Na1 O5 142.78(7) . 4_556
O1 Na1 O5 114.38(6) . 4_556
O1W Na1 O1W 78.37(7) . 5_566
O1 Na1 O1W 82.87(6) . 5_566
O5 Na1 O1W 88.41(6) 4_556 5_566
O1W Na1 O3 108.62(6) . 4_556
O1 Na1 O3 136.07(6) . 4_556
O5 Na1 O3 58.88(4) 4_556 4_556
O1W Na1 O3 135.36(6) 5_566 4_556
O1W Na1 O2 89.79(6) . 5_556
O1 Na1 O2 81.34(5) . 5_556
O5 Na1 O2 111.24(5) 4_556 5_556
O1W Na1 O2 158.62(6) 5_566 5_556
O3 Na1 O2 65.26(4) 4_556 5_556
O1W Na1 S1 129.22(5) . 4_556
O1 Na1 S1 131.41(5) . 4_556
O5 Na1 S1 29.07(3) 4_556 4_556
O1W Na1 S1 112.17(5) 5_566 4_556
O3 Na1 S1 29.85(3) 4_556 4_556
O2 Na1 S1 89.12(4) 5_556 4_556
O1W Na1 C1 78.07(6) . .
O1 Na1 C1 20.70(4) . .
O5 Na1 C1 132.11(6) 4_556 .
O1W Na1 C1 75.37(5) 5_566 .
O3 Na1 C1 148.95(6) 4_556 .
O2 Na1 C1 84.87(5) 5_556 .
S1 Na1 C1 152.10(5) 4_556 .
O1W Na1 Na1 41.02(5) . 5_566
O1 Na1 Na1 90.46(5) . 5_566
O5 Na1 Na1 118.34(6) 4_556 5_566
O1W Na1 Na1 37.35(4) 5_566 5_566
O3 Na1 Na1 132.42(5) 4_556 5_566
O2 Na1 Na1 128.44(5) 5_556 5_566
S1 Na1 Na1 130.13(4) 4_556 5_566
C1 Na1 Na1 72.71(4) . 5_566
S1 O5 Mn1 124.38(7) . 6_556
S1 O5 Na1 102.10(7) . 4_546
Mn1 O5 Na1 112.36(6) 6_556 4_546
S1 O3 Mn1 114.89(7) . 7_546
S1 O3 Na1 95.36(6) . 4_546
Mn1 O3 Na1 107.46(5) 7_546 4_546
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O5 2.1535(12) 6
Mn1 O4 2.1797(12) 7_556
Mn1 O3 2.2129(12) 7_546
Mn1 O4 2.2181(13) .
Mn1 O2 2.2183(14) 2
Mn1 O1 2.2299(13) .
S1 O5 1.5225(12) .
S1 O3 1.5315(13) .
S1 O4 1.5471(12) .
S1 Na1 3.0639(9) 4_546
O4 Mn1 2.1797(12) 7_556
O1 C1 1.250(2) .
O1 Na1 2.3410(15) .
C1 O2 1.256(2) .
C1 C1 1.544(3) 2
C1 Na1 3.1272(19) .
O1W Na1 2.3171(18) .
O1W Na1 2.507(2) 5_566
O2 Mn1 2.2183(14) 2
O2 Na1 2.9901(19) 5_556
Na1 O5 2.3589(15) 4_556
Na1 O1W 2.507(2) 5_566
Na1 O3 2.5146(15) 4_556
Na1 O2 2.9900(19) 5_556
Na1 S1 3.0639(9) 4_556
Na1 Na1 3.7409(19) 5_566
O5 Mn1 2.1535(12) 6_556
O5 Na1 2.3588(15) 4_546
O3 Mn1 2.2129(12) 7_546
O3 Na1 2.5146(15) 4_546
