#------------------------------------------------------------------------------
#$Date: 2019-11-23 22:51:27 +0200 (Sat, 23 Nov 2019) $
#$Revision: 235446 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/63/7236356.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_7236356
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         'C11 H9 Mg N3 O4'
_chemical_formula_sum            'C11 H9 Mg N3 O4'
_chemical_formula_weight         271.52
_chemical_name_common
'Magnesium acetato 4-(1H-1,2,4-triazol-1-yl)benzoate'
_chemical_name_systematic
; 
 'Magnesium acetato 4-(1H-1,2,4-triazol-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                   23.6100(7)
_cell_length_b                   23.6100(7)
_cell_length_c                   25.0850(7)
_cell_measurement_reflns_used    3113
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      66.98
_cell_measurement_theta_min      3.74
_cell_volume                     13983.2(7)
_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      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0179
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            57849
_diffrn_reflns_theta_full        66.98
_diffrn_reflns_theta_max         66.98
_diffrn_reflns_theta_min         3.74
_exptl_absorpt_coefficient_mu    0.993
_exptl_absorpt_correction_T_max  0.742
_exptl_absorpt_correction_T_min  0.579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS,2008
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.032
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'needle shaped'
_exptl_crystal_F_000             4480
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.953
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         3113
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.0912
_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)+(0.0980P)²+43.3080P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2420
_refine_ls_wR_factor_ref         0.2523
_reflns_number_gt                2632
_reflns_number_total             3113
_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               7236356
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
Mg01 Mg 0.7500 0.57707(9) 0.5000 0.0677(7) Uani 1 2 d S
Mg02 Mg 0.75927(7) 0.49073(7) 0.6250 0.0643(6) Uani 1 2 d S
O3 O 0.75217(13) 0.49105(14) 0.70781(9) 0.0659(9) Uani 1 1 d .
O1 O 0.77308(16) 0.57416(15) 0.63176(11) 0.0765(10) Uani 1 1 d .
O2 O 0.74991(16) 0.62850(14) 0.56298(11) 0.0830(11) Uani 1 1 d .
O4 O 0.78083(18) 0.40329(16) 0.62706(12) 0.0878(11) Uani 1 1 d .
N1 N 0.81901(15) 0.81918(17) 0.72881(13) 0.0664(11) Uani 1 1 d .
N3 N 0.82715(16) 0.90725(18) 0.75369(12) 0.0693(11) Uani 1 1 d .
C2 C 0.77830(18) 0.6729(2) 0.64200(14) 0.0605(12) Uani 1 1 d .
C8 C 0.80532(19) 0.8722(2) 0.71814(15) 0.0672(13) Uani 1 1 d .
H8 H 0.7832 0.8834 0.6893 0.081 Uiso 1 1 calc R
C1 C 0.76554(19) 0.6213(2) 0.61007(16) 0.0679(13) Uani 1 1 d .
C10 C 0.7788(3) 0.5000 0.7500 0.0677(18) Uani 1 2 d SD
N2 N 0.8509(2) 0.8172(2) 0.77407(16) 0.1010(18) Uani 1 1 d .
C5 C 0.80535(18) 0.7690(2) 0.69950(15) 0.0660(13) Uani 1 1 d .
C3 C 0.8042(2) 0.6697(2) 0.69158(15) 0.0693(13) Uani 1 1 d .
H3 H 0.8128 0.6343 0.7057 0.083 Uiso 1 1 calc R
C4 C 0.8174(2) 0.7175(2) 0.72041(15) 0.0738(14) Uani 1 1 d .
H4 H 0.8343 0.7145 0.7538 0.089 Uiso 1 1 calc R
C7 C 0.7667(3) 0.7256(2) 0.62249(19) 0.096(2) Uani 1 1 d .
H7 H 0.7502 0.7287 0.5890 0.115 Uiso 1 1 calc R
C12 C 0.8328(3) 0.4172(3) 0.6250 0.101(3) Uani 1 2 d SD
C6 C 0.7786(3) 0.7744(3) 0.6507(2) 0.101(2) Uani 1 1 d .
H6 H 0.7688 0.8098 0.6373 0.121 Uiso 1 1 calc R
C9 C 0.8543(2) 0.8708(3) 0.78701(18) 0.0922(19) Uani 1 1 d .
H9 H 0.8739 0.8831 0.8170 0.111 Uiso 1 1 calc R
C11 C 0.8428(3) 0.5000 0.7500 0.111(3) Uani 1 2 d SD
H11A H 0.8563 0.4925 0.7146 0.166 Uiso 0.50 1 calc PR
H11B H 0.8563 0.4712 0.7738 0.166 Uiso 0.50 1 calc PR
H11C H 0.8563 0.5363 0.7616 0.166 Uiso 0.50 1 calc PR
C13 C 0.8788(3) 0.3712(3) 0.6250 0.177(6) Uani 1 2 d SD
H13A H 0.8613 0.3346 0.6267 0.265 Uiso 0.50 1 calc PR
H13B H 0.9030 0.3763 0.6553 0.265 Uiso 0.50 1 calc PR
H13C H 0.9008 0.3741 0.5929 0.265 Uiso 0.50 1 calc PR
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'
Mg Mg 0.1719 0.1771 '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
O2 Mg01 O2 104.9(2) . 5_656
O2 Mg01 O3 156.39(14) . 4_564
O2 Mg01 O3 98.02(12) 5_656 4_564
O2 Mg01 O3 98.02(12) . 8_666
O2 Mg01 O3 156.39(14) 5_656 8_666
O3 Mg01 O3 59.96(14) 4_564 8_666
O2 Mg01 N3 88.00(14) . 24
O2 Mg01 N3 91.95(15) 5_656 24
O3 Mg01 N3 85.62(13) 4_564 24
O3 Mg01 N3 94.46(14) 8_666 24
O2 Mg01 N3 91.95(15) . 20_757
O2 Mg01 N3 88.00(14) 5_656 20_757
O3 Mg01 N3 94.46(14) 4_564 20_757
O3 Mg01 N3 85.62(13) 8_666 20_757
N3 Mg01 N3 179.9(2) 24 20_757
O2 Mg01 C10 127.54(11) . 4_564
O2 Mg01 C10 127.55(11) 5_656 4_564
O3 Mg01 C10 29.98(7) 4_564 4_564
O3 Mg01 C10 29.98(7) 8_666 4_564
N3 Mg01 C10 90.05(11) 24 4_564
N3 Mg01 C10 90.05(11) 20_757 4_564
O1 Mg02 O1 109.1(2) 8_666 .
O1 Mg02 O3 85.71(13) 8_666 8_666
O1 Mg02 O3 90.34(12) . 8_666
O1 Mg02 O3 90.34(12) 8_666 .
O1 Mg02 O3 85.71(13) . .
O3 Mg02 O3 173.2(2) 8_666 .
O1 Mg02 O4 94.55(16) 8_666 .
O1 Mg02 O4 155.94(18) . .
O3 Mg02 O4 95.92(13) 8_666 .
O3 Mg02 O4 89.92(13) . .
O1 Mg02 O4 155.94(18) 8_666 8_666
O1 Mg02 O4 94.56(16) . 8_666
O3 Mg02 O4 89.92(13) 8_666 8_666
O3 Mg02 O4 95.92(13) . 8_666
O4 Mg02 O4 62.3(2) . 8_666
O1 Mg02 C12 125.45(12) 8_666 .
O1 Mg02 C12 125.45(12) . .
O3 Mg02 C12 93.41(10) 8_666 .
O3 Mg02 C12 93.41(10) . .
O4 Mg02 C12 31.17(12) . .
O4 Mg02 C12 31.17(12) 8_666 .
C10 O3 Mg02 143.6(3) . .
C10 O3 Mg01 90.3(3) . 3_645
Mg02 O3 Mg01 123.95(14) . 3_645
C1 O1 Mg02 144.5(3) . .
C1 O2 Mg01 131.8(3) . .
C12 O4 Mg02 88.8(4) . .
C8 N1 N2 109.6(4) . .
C8 N1 C5 128.7(3) . .
N2 N1 C5 121.7(4) . .
C8 N3 C9 101.6(4) . .
C8 N3 Mg01 126.7(3) . 27_576
C9 N3 Mg01 131.2(3) . 27_576
C7 C2 C3 117.4(4) . .
C7 C2 C1 120.8(4) . .
C3 C2 C1 121.7(4) . .
N1 C8 N3 111.2(4) . .
N1 C8 H8 124.4 . .
N3 C8 H8 124.4 . .
O2 C1 O1 125.1(4) . .
O2 C1 C2 117.1(5) . .
O1 C1 C2 117.7(3) . .
O3 C10 O3 119.5(5) . 6_566
O3 C10 C11 120.2(3) . .
O3 C10 C11 120.2(3) 6_566 .
O3 C10 Mg01 59.8(3) . 3_645
O3 C10 Mg01 59.8(3) 6_566 3_645
C11 C10 Mg01 180.000(1) . 3_645
C9 N2 N1 102.0(4) . .
C4 C5 C6 121.3(4) . .
C4 C5 N1 119.8(3) . .
C6 C5 N1 118.8(4) . .
C4 C3 C2 121.7(4) . .
C4 C3 H3 119.1 . .
C2 C3 H3 119.1 . .
C5 C4 C3 119.0(4) . .
C5 C4 H4 120.5 . .
C3 C4 H4 120.5 . .
C2 C7 C6 122.4(4) . .
C2 C7 H7 118.8 . .
C6 C7 H7 118.8 . .
O4 C12 O4 120.1(8) 8_666 .
O4 C12 C13 120.0(4) 8_666 .
O4 C12 C13 120.0(4) . .
O4 C12 Mg02 60.0(4) 8_666 .
O4 C12 Mg02 60.0(4) . .
C13 C12 Mg02 180.0(5) . .
C7 C6 C5 118.0(5) . .
C7 C6 H6 121.0 . .
C5 C6 H6 121.0 . .
N2 C9 N3 115.5(4) . .
N2 C9 H9 122.2 . .
N3 C9 H9 122.2 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg01 O2 1.993(3) .
Mg01 O2 1.993(3) 5_656
Mg01 O3 2.160(3) 4_564
Mg01 O3 2.160(3) 8_666
Mg01 N3 2.192(4) 24
Mg01 N3 2.192(4) 20_757
Mg01 C10 2.500(6) 4_564
Mg02 O1 2.004(4) 8_666
Mg02 O1 2.004(4) .
Mg02 O3 2.084(2) 8_666
Mg02 O3 2.084(2) .
Mg02 O4 2.127(4) .
Mg02 O4 2.127(4) 8_666
Mg02 C12 2.455(9) .
O3 C10 1.249(4) .
O3 Mg01 2.160(3) 3_645
O1 C1 1.251(6) .
O2 C1 1.249(5) .
O4 C12 1.271(6) .
N1 C8 1.320(6) .
N1 N2 1.363(4) .
N1 C5 1.430(5) .
N3 C8 1.321(5) .
N3 C9 1.360(6) .
N3 Mg01 2.192(4) 27_576
C2 C7 1.363(7) .
C2 C3 1.388(5) .
C2 C1 1.490(6) .
C8 H8 0.9300 .
C10 O3 1.249(4) 6_566
C10 C11 1.510(7) .
C10 Mg01 2.500(6) 3_645
N2 C9 1.308(7) .
C5 C4 1.355(7) .
C5 C6 1.383(6) .
C3 C4 1.376(6) .
C3 H3 0.9300 .
C4 H4 0.9300 .
C7 C6 1.382(7) .
C7 H7 0.9300 .
C12 O4 1.271(6) 8_666
C12 C13 1.536(8) .
C6 H6 0.9300 .
C9 H9 0.9300 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
