#------------------------------------------------------------------------------
#$Date: 2019-11-23 22:51:27 +0200 (Sat, 23 Nov 2019) $
#$Revision: 235446 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/63/7236359.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_7236359
loop_
_publ_author_name
'Nandi, Shyamapada'
'Haldar, Sattwick'
'Chakraborty, Debanjan'
'Vaidhyanathan, Ramanathan'
_publ_section_title
;
 Strategically designed azolyl-carboxylate MOFs for potential humid CO2
 capture
;
_journal_issue                   2
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              535
_journal_paper_doi               10.1039/C6TA07145G
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         'C12 H10 Mn N2 O4'
_chemical_formula_sum            'C12 H10 Mn N2 O4'
_chemical_formula_weight         301.16
_chemical_name_common
'Mnganese acetato 4-(1H-Imidazol-1-yl) benzoate'
_chemical_name_systematic
; 
 'Mnganese acetato 4-(1H-Imidazol-1-yl) benzoate' 
;
_space_group_IT_number           142
_space_group_name_Hall           '-I 4bd 2c'
_space_group_name_H-M_alt        'I 41/a c d :2'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-08-16 deposited with the CCDC.
2016-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            32
_cell_length_a                   22.889(3)
_cell_length_b                   22.889(3)
_cell_length_c                   24.907(3)
_cell_measurement_reflns_used    3095
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      70.07
_cell_measurement_theta_min      3.86
_cell_volume                     13049(3)
_computing_cell_refinement       'SHELXTL Suite'
_computing_data_collection       'Bruker APEXII'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Diamond 3.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'micro focus'
_diffrn_measurement_method       APEXII
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1959
_diffrn_reflns_av_sigmaI/netI    0.1346
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26033
_diffrn_reflns_theta_full        70.07
_diffrn_reflns_theta_max         70.07
_diffrn_reflns_theta_min         3.86
_exptl_absorpt_coefficient_mu    6.682
_exptl_absorpt_correction_T_max  0.135
_exptl_absorpt_correction_T_min  0.077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS,2008
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'needle shaped'
_exptl_crystal_F_000             4896
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.850
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         3095
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.1976
_refine_ls_R_factor_gt           0.1016
_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)+(0.1283P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2334
_refine_ls_wR_factor_ref         0.2792
_reflns_number_gt                1330
_reflns_number_total             3095
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ta07145g2.cif
_cod_data_source_block           squeezed
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Tetragonal' was changed to
'tetragonal' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      I4(1)/acd
_cod_database_code               7236359
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z'
'x, -y, -z+1/2'
'y+1/4, x+3/4, -z+3/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1'
'y+3/4, x+5/4, -z+5/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z'
'-x, y, z-1/2'
'-y-1/4, -x-3/4, z-3/4'
'y-1/4, x-1/4, z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'-y+1/4, -x-1/4, z-1/4'
'y+1/4, x+1/4, z+1/4'
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
Mn01 Mn 0.71952(6) 0.46952(6) 0.3750 0.0598(6) Uani 1 2 d S
Mn02 Mn 0.7500 0.56424(8) 0.5000 0.0594(6) Uani 1 2 d S
O3 O 0.7255(3) 0.4755(2) 0.4623(2) 0.0704(18) Uani 1 1 d .
O2 O 0.7427(3) 0.6144(3) 0.4291(3) 0.091(2) Uani 1 1 d .
O1 O 0.6982(3) 0.5591(3) 0.3686(3) 0.084(2) Uani 1 1 d .
O4 O 0.6920(3) 0.3754(3) 0.3666(3) 0.088(2) Uani 1 1 d .
N2 N 0.6770(3) 0.9035(3) 0.2386(3) 0.073(2) Uani 1 1 d .
N1 N 0.6734(3) 0.8121(3) 0.2627(3) 0.077(2) Uani 1 1 d .
C11 C 0.7500 0.4489(4) 0.5000 0.063(3) Uani 1 2 d SD
C1 C 0.7173(4) 0.6066(4) 0.3860(4) 0.074(3) Uani 1 1 d .
C2 C 0.7045(4) 0.6603(3) 0.3531(3) 0.062(2) Uani 1 1 d .
C10 C 0.6964(4) 0.8643(4) 0.2715(4) 0.073(3) Uani 1 1 d .
H10 H 0.7241 0.8721 0.2989 0.088 Uiso 1 1 calc R
C5 C 0.6844(4) 0.7596(4) 0.2920(4) 0.081(3) Uani 1 1 d .
C4 C 0.6678(5) 0.7071(4) 0.2740(4) 0.104(4) Uani 1 1 d .
H4 H 0.6490 0.7038 0.2402 0.124 Uiso 1 1 calc R
C12 C 0.7500 0.3819(5) 0.5000 0.089(4) Uani 1 2 d SD
H12A H 0.7707 0.3677 0.5319 0.133 Uiso 0.50 1 calc PR
H12B H 0.7697 0.3677 0.4676 0.133 Uiso 0.50 1 calc PR
H12C H 0.7096 0.3677 0.5005 0.133 Uiso 0.50 1 calc PR
C3 C 0.6780(4) 0.6579(4) 0.3043(4) 0.091(3) Uani 1 1 d .
H3 H 0.6660 0.6210 0.2907 0.109 Uiso 1 1 calc R
C14 C 0.5925(4) 0.3425(4) 0.3750 0.267(16) Uani 1 2 d SD
H14A H 0.6104 0.3044 0.3680 0.400 Uiso 0.50 1 calc PR
H14B H 0.5637 0.3511 0.3470 0.400 Uiso 0.50 1 calc PR
H14C H 0.5731 0.3417 0.4101 0.400 Uiso 0.50 1 calc PR
C7 C 0.7202(5) 0.7145(5) 0.3725(5) 0.127(5) Uani 1 1 d .
H7 H 0.7382 0.7180 0.4067 0.153 Uiso 1 1 calc R
C6 C 0.7096(6) 0.7636(4) 0.3420(4) 0.140(5) Uani 1 1 d .
H6 H 0.7199 0.8009 0.3558 0.168 Uiso 1 1 calc R
C8 C 0.6382(6) 0.8182(5) 0.2198(4) 0.166(7) Uani 1 1 d .
H8 H 0.6165 0.7883 0.2025 0.199 Uiso 1 1 calc R
C9 C 0.6399(6) 0.8752(4) 0.2062(4) 0.140(5) Uani 1 1 d .
H9 H 0.6181 0.8926 0.1780 0.167 Uiso 1 1 calc R
C13 C 0.6400(4) 0.3900(4) 0.3750 0.094(5) Uani 1 2 d SD
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 '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
O1 Mn01 O1 117.0(4) 7_545 .
O1 Mn01 O3 91.7(2) 7_545 7_545
O1 Mn01 O3 83.0(2) . 7_545
O1 Mn01 O3 83.0(2) 7_545 .
O1 Mn01 O3 91.7(2) . .
O3 Mn01 O3 169.8(3) 7_545 .
O1 Mn01 O4 93.3(2) 7_545 .
O1 Mn01 O4 148.8(3) . .
O3 Mn01 O4 89.2(2) 7_545 .
O3 Mn01 O4 99.8(2) . .
O1 Mn01 O4 148.8(3) 7_545 7_545
O1 Mn01 O4 93.3(2) . 7_545
O3 Mn01 O4 99.8(2) 7_545 7_545
O3 Mn01 O4 89.2(2) . 7_545
O4 Mn01 O4 58.3(3) . 7_545
O1 Mn01 C13 121.50(19) 7_545 .
O1 Mn01 C13 121.50(19) . .
O3 Mn01 C13 95.09(16) 7_545 .
O3 Mn01 C13 95.09(16) . .
O4 Mn01 C13 29.15(17) . .
O4 Mn01 C13 29.15(17) 7_545 .
O2 Mn02 O2 114.2(4) 5_656 .
O2 Mn02 N2 88.9(3) 5_656 23_776
O2 Mn02 N2 85.6(3) . 23_776
O2 Mn02 N2 85.6(3) 5_656 19_576
O2 Mn02 N2 88.9(3) . 19_576
N2 Mn02 N2 169.7(4) 23_776 19_576
O2 Mn02 O3 96.8(2) 5_656 5_656
O2 Mn02 O3 146.9(2) . 5_656
N2 Mn02 O3 83.7(2) 23_776 5_656
N2 Mn02 O3 105.5(3) 19_576 5_656
O2 Mn02 O3 146.9(2) 5_656 .
O2 Mn02 O3 96.8(2) . .
N2 Mn02 O3 105.5(3) 23_776 .
N2 Mn02 O3 83.7(2) 19_576 .
O3 Mn02 O3 56.6(3) 5_656 .
O2 Mn02 C11 122.92(19) 5_656 .
O2 Mn02 C11 122.92(19) . .
N2 Mn02 C11 95.1(2) 23_776 .
N2 Mn02 C11 95.1(2) 19_576 .
O3 Mn02 C11 28.29(13) 5_656 .
O3 Mn02 C11 28.29(13) . .
C11 O3 Mn01 138.2(5) . .
C11 O3 Mn02 90.8(5) . .
Mn01 O3 Mn02 118.4(2) . .
C1 O2 Mn02 133.3(6) . .
C1 O1 Mn01 137.5(7) . .
C13 O4 Mn01 89.6(7) . .
C10 N2 C9 105.3(7) . .
C10 N2 Mn02 125.0(6) . 28_656
C9 N2 Mn02 127.7(6) . 28_656
C10 N1 C8 106.1(8) . .
C10 N1 C5 127.1(8) . .
C8 N1 C5 126.8(8) . .
O3 C11 O3 121.9(10) . 5_656
O3 C11 C12 119.1(5) . .
O3 C11 C12 119.1(5) 5_656 .
O3 C11 Mn02 60.9(5) . .
O3 C11 Mn02 60.9(5) 5_656 .
C12 C11 Mn02 180.000(1) . .
O2 C1 O1 126.3(9) . .
O2 C1 C2 116.6(9) . .
O1 C1 C2 117.0(9) . .
C3 C2 C7 117.8(8) . .
C3 C2 C1 122.7(9) . .
C7 C2 C1 119.5(9) . .
N2 C10 N1 112.6(8) . .
N2 C10 H10 123.7 . .
N1 C10 H10 123.7 . .
C4 C5 C6 118.8(9) . .
C4 C5 N1 122.3(8) . .
C6 C5 N1 118.7(9) . .
C5 C4 C3 120.3(9) . .
C5 C4 H4 119.9 . .
C3 C4 H4 119.9 . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C2 C3 C4 122.1(8) . .
C2 C3 H3 118.9 . .
C4 C3 H3 118.9 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C6 C7 C2 119.7(10) . .
C6 C7 H7 120.2 . .
C2 C7 H7 120.2 . .
C5 C6 C7 121.2(10) . .
C5 C6 H6 119.4 . .
C7 C6 H6 119.4 . .
N1 C8 C9 106.4(9) . .
N1 C8 H8 126.8 . .
C9 C8 H8 126.8 . .
N2 C9 C8 109.6(9) . .
N2 C9 H9 125.2 . .
C8 C9 H9 125.2 . .
O4 C13 O4 122.4(13) . 7_545
O4 C13 C14 118.8(7) . .
O4 C13 C14 118.8(7) 7_545 .
O4 C13 Mn01 61.2(7) . .
O4 C13 Mn01 61.2(7) 7_545 .
C14 C13 Mn01 180.0(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn01 O1 2.113(6) 7_545
Mn01 O1 2.113(6) .
Mn01 O3 2.183(5) 7_545
Mn01 O3 2.183(5) .
Mn01 O4 2.256(6) .
Mn01 O4 2.256(6) 7_545
Mn01 C13 2.574(14) .
Mn02 O2 2.112(6) 5_656
Mn02 O2 2.112(6) .
Mn02 N2 2.236(7) 23_776
Mn02 N2 2.236(7) 19_576
Mn02 O3 2.307(6) 5_656
Mn02 O3 2.307(6) .
Mn02 C11 2.640(10) .
O3 C11 1.251(7) .
O2 C1 1.236(10) .
O1 C1 1.251(11) .
O4 C13 1.253(8) .
N2 C10 1.294(9) .
N2 C9 1.338(10) .
N2 Mn02 2.236(7) 28_656
N1 C10 1.323(10) .
N1 C8 1.344(10) .
N1 C5 1.430(9) .
C11 O3 1.251(7) 5_656
C11 C12 1.533(9) .
C1 C2 1.505(11) .
C2 C3 1.359(10) .
C2 C7 1.379(11) .
C10 H10 0.9500 .
C5 C4 1.338(11) .
C5 C6 1.375(12) .
C4 C3 1.375(10) .
C4 H4 0.9500 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C3 H3 0.9500 .
C14 C13 1.539(9) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C7 C6 1.377(12) .
C7 H7 0.9500 .
C6 H6 0.9500 .
C8 C9 1.348(11) .
C8 H8 0.9500 .
C9 H9 0.9500 .
C13 O4 1.253(8) 7_545
