#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:24:46 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180337 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/06/7200691.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_7200691
loop_
_publ_author_name
'Mahata, Partha'
'Natarajan, Srinivasan'
_publ_section_title
;
 The first observation of a Na2TiS2 related structure in a 2-D anionic
 manganese trimesate intercalated by cationic imidazole,
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              560
_journal_paper_doi               10.1039/b820248f
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C12 H10 Mn N2 O7'
_chemical_formula_weight         349.16
_chemical_name_common            'Manganese Carboxylate'
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 96.001(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.491(2)
_cell_length_b                   9.599(3)
_cell_length_c                   19.397(6)
_cell_measurement_reflns_used    2852
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.04
_cell_measurement_theta_min      2.11
_cell_volume                     1201.9(6)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'Ortep-3 for Windows (Farrugia, 1999) and CAMERON (Watkin et al., 1993)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_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  0.0153
_diffrn_reflns_av_sigmaI/netI    0.0158
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            10097
_diffrn_reflns_theta_full        28.04
_diffrn_reflns_theta_max         28.04
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    1.142
_exptl_absorpt_correction_T_max  0.9042
_exptl_absorpt_correction_T_min  0.8752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.929
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         2852
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0274
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0448P)²+0.4110P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0763
_reflns_number_gt                2646
_reflns_number_total             2852
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b820248f.txt
_cod_data_source_block           Compound(1)
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1202.0(7)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7200691
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.07126(3) 0.06591(2) 0.097555(11) 0.01775(9) Uani 1 1 d . . .
O1 O 0.0794(2) 0.39119(12) 0.44853(6) 0.0301(3) Uani 1 1 d . . .
O2 O 0.16171(17) 0.25756(11) 0.53990(5) 0.0216(2) Uani 1 1 d . . .
O3 O 0.0868(2) -0.02958(13) 0.19948(6) 0.0260(3) Uani 1 1 d . . .
O4 O 0.3853(2) -0.02265(14) 0.08591(7) 0.0289(3) Uani 1 1 d . . .
O5 O 0.24546(17) -0.33758(11) 0.40638(6) 0.0212(2) Uani 1 1 d . . .
O6 O 0.16817(19) 0.19206(12) 0.20818(6) 0.0258(2) Uani 1 1 d . . .
O7 O 0.34591(19) -0.23863(11) 0.50830(6) 0.0241(2) Uani 1 1 d . . .
C1 C 0.1406(2) 0.07638(15) 0.23562(8) 0.0169(3) Uani 1 1 d . . .
C2 C 0.1688(2) 0.05984(14) 0.31327(7) 0.0157(3) Uani 1 1 d . . .
C3 C 0.2038(2) -0.07239(15) 0.34175(8) 0.0166(3) Uani 1 1 d . . .
H3 H 0.2060 -0.1495 0.3128 0.020 Uiso 1 1 calc R . .
C4 C 0.2356(2) -0.08973(15) 0.41365(7) 0.0153(3) Uani 1 1 d . . .
C5 C 0.2207(2) 0.02590(15) 0.45604(7) 0.0170(3) Uani 1 1 d . . .
H5 H 0.2417 0.0152 0.5039 0.020 Uiso 1 1 calc R . .
C6 C 0.1749(2) 0.15751(15) 0.42810(7) 0.0152(3) Uani 1 1 d . . .
C7 C 0.1535(2) 0.17469(15) 0.35642(7) 0.0157(3) Uani 1 1 d . . .
H7 H 0.1289 0.2628 0.3373 0.019 Uiso 1 1 calc R . .
C8 C 0.2792(2) -0.23174(15) 0.44526(7) 0.0164(3) Uani 1 1 d . . .
C9 C 0.1375(2) 0.27749(15) 0.47505(7) 0.0170(3) Uani 1 1 d . . .
C10 C 0.3363(3) 0.58558(19) 0.24595(9) 0.0272(4) Uani 1 1 d . . .
H10 H 0.3435 0.6032 0.2933 0.033 Uiso 1 1 calc R . .
C11 C 0.3025(2) 0.47507(17) 0.14636(8) 0.0222(3) Uani 1 1 d . . .
H11 H 0.2825 0.4049 0.1133 0.027 Uiso 1 1 calc R . .
C12 C 0.3557(2) 0.67941(18) 0.19543(9) 0.0257(3) Uani 1 1 d . . .
H12 H 0.3788 0.7745 0.2012 0.031 Uiso 1 1 calc R . .
N1 N 0.3347(2) 0.60808(15) 0.13374(7) 0.0222(3) Uani 1 1 d . . .
H1 H 0.3415 0.6441 0.0935 0.027 Uiso 1 1 calc R . .
N2 N 0.3037(2) 0.45877(15) 0.21393(7) 0.0238(3) Uani 1 1 d . . .
H2 H 0.2866 0.3810 0.2346 0.029 Uiso 1 1 calc R . .
H4B H 0.384(4) -0.083(3) 0.0596(14) 0.048(8) Uiso 1 1 d . . .
H4A H 0.481(4) 0.028(3) 0.0799(14) 0.052(8) Uiso 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
_geom_angle_publ_flag
O1 Mn1 O2 123.44(5) 2_545 4_565 ?
O1 Mn1 O3 91.48(5) 2_545 . ?
O2 Mn1 O3 144.93(4) 4_565 . ?
O1 Mn1 O4 92.43(6) 2_545 . ?
O2 Mn1 O4 86.88(5) 4_565 . ?
O3 Mn1 O4 88.59(5) . . ?
O1 Mn1 O5 86.04(5) 2_545 2 ?
O2 Mn1 O5 87.48(4) 4_565 2 ?
O3 Mn1 O5 99.21(4) . 2 ?
O4 Mn1 O5 172.08(4) . 2 ?
O1 Mn1 O6 145.38(4) 2_545 . ?
O2 Mn1 O6 90.40(4) 4_565 . ?
O3 Mn1 O6 55.70(5) . . ?
O4 Mn1 O6 96.94(5) . . ?
O5 Mn1 O6 88.66(4) 2 . ?
C9 O1 Mn1 169.68(12) . 2 ?
C9 O2 Mn1 112.72(9) . 4_566 ?
C1 O3 Mn1 98.58(9) . . ?
C8 O5 Mn1 116.72(9) . 2_545 ?
C1 O6 Mn1 84.29(9) . . ?
O6 C1 O3 121.43(14) . . ?
O6 C1 C2 120.70(13) . . ?
O3 C1 C2 117.88(13) . . ?
C3 C2 C7 120.08(13) . . ?
C3 C2 C1 119.35(13) . . ?
C7 C2 C1 120.53(13) . . ?
C2 C3 C4 120.32(13) . . ?
C5 C4 C3 118.85(13) . . ?
C5 C4 C8 120.15(13) . . ?
C3 C4 C8 120.98(13) . . ?
C4 C5 C6 121.23(13) . . ?
C7 C6 C5 119.36(13) . . ?
C7 C6 C9 120.56(13) . . ?
C5 C6 C9 119.99(13) . . ?
C6 C7 C2 119.99(13) . . ?
O7 C8 O5 123.81(13) . . ?
O7 C8 C4 118.31(13) . . ?
O5 C8 C4 117.88(13) . . ?
O1 C9 O2 122.87(13) . . ?
O1 C9 C6 118.76(13) . . ?
O2 C9 C6 118.35(13) . . ?
C12 C10 N2 106.59(15) . . ?
N2 C11 N1 108.31(14) . . ?
C10 C12 N1 107.00(15) . . ?
C11 N1 C12 108.89(14) . . ?
C11 N2 C10 109.20(14) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 2.0941(13) 2_545 ?
Mn1 O2 2.1457(11) 4_565 ?
Mn1 O3 2.1720(13) . ?
Mn1 O4 2.2419(14) . ?
Mn1 O5 2.2490(13) 2 ?
Mn1 O6 2.4868(13) . ?
O1 C9 1.2479(19) . ?
O1 Mn1 2.0941(13) 2 ?
O2 C9 1.2658(18) . ?
O2 Mn1 2.1457(11) 4_566 ?
O3 C1 1.2635(19) . ?
O5 C8 1.2706(18) . ?
O5 Mn1 2.2490(13) 2_545 ?
O6 C1 1.2523(18) . ?
O7 C8 1.2555(18) . ?
C1 C2 1.507(2) . ?
C2 C3 1.393(2) . ?
C2 C7 1.394(2) . ?
C3 C4 1.398(2) . ?
C4 C5 1.391(2) . ?
C4 C8 1.509(2) . ?
C5 C6 1.394(2) . ?
C6 C7 1.393(2) . ?
C6 C9 1.5036(19) . ?
C10 C12 1.346(3) . ?
C10 N2 1.373(2) . ?
C11 N2 1.319(2) . ?
C11 N1 1.321(2) . ?
C12 N1 1.373(2) . ?
