#------------------------------------------------------------------------------
#$Date: 2019-11-23 22:51:27 +0200 (Sat, 23 Nov 2019) $
#$Revision: 235446 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/63/7236358.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_7236358
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 Co N3 O4'
_chemical_formula_sum            'C11 H9 Co N3 O4'
_chemical_formula_weight         306.14
_chemical_name_common
'Cobalt acetato 4-(1H-1,2,4-triazol-1-yl)benzoate'
_chemical_name_systematic
; 
 'Cobalt 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                   23.1995(6)
_cell_length_b                   23.1995(6)
_cell_length_c                   24.6012(6)
_cell_measurement_reflns_used    3049
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      68.32
_cell_measurement_theta_min      3.81
_cell_volume                     13240.8(6)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1120
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            80631
_diffrn_reflns_theta_full        68.32
_diffrn_reflns_theta_max         68.32
_diffrn_reflns_theta_min         3.81
_exptl_absorpt_coefficient_mu    8.248
_exptl_absorpt_correction_T_max  0.084
_exptl_absorpt_correction_T_min  0.048
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS,2008
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'needle shape'
_exptl_crystal_F_000             4960
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.648
_refine_diff_density_min         -1.635
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         3049
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0558
_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)+(0.0932P)²+33.0114P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1504
_refine_ls_wR_factor_ref         0.1564
_reflns_number_gt                2758
_reflns_number_total             3049
_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               7236358
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
Co01 Co 0.77062(2) 0.52062(2) 0.8750 0.0170(2) Uani 1 2 d S
Co02 Co 0.68124(3) 0.5000 0.7500 0.0208(2) Uani 1 2 d S
O3 O 0.76814(10) 0.51273(10) 0.95971(9) 0.0226(5) Uani 1 1 d .
O4 O 0.86033(11) 0.54415(12) 0.87917(10) 0.0326(6) Uani 1 1 d .
O1 O 0.68514(11) 0.53716(12) 0.88427(10) 0.0339(6) Uani 1 1 d .
O2 O 0.63128(10) 0.49998(11) 0.81716(11) 0.0360(7) Uani 1 1 d .
N3 N 0.34201(13) 0.57366(13) 1.00565(13) 0.0327(7) Uani 1 1 d .
N1 N 0.43190(14) 0.56894(17) 0.98146(14) 0.0431(9) Uani 1 1 d .
C11 C 0.7500 0.54101(19) 1.0000 0.0216(9) Uani 1 2 d SD
C15 C 0.37922(14) 0.55080(16) 0.97080(15) 0.0293(8) Uani 1 1 d .
H15 H 0.3695 0.5256 0.9429 0.035 Uiso 1 1 calc R
C12 C 0.7500 0.60618(19) 1.0000 0.0308(11) Uani 1 2 d SD
H12A H 0.7348 0.6200 1.0339 0.046 Uiso 0.50 1 calc PR
H12B H 0.7265 0.6200 0.9706 0.046 Uiso 0.50 1 calc PR
H12C H 0.7887 0.6200 0.9955 0.046 Uiso 0.50 1 calc PR
C1 C 0.63754(16) 0.52303(14) 0.86299(15) 0.0280(8) Uani 1 1 d .
C2 C 0.58412(16) 0.53378(17) 0.89523(16) 0.0329(8) Uani 1 1 d .
C6 C 0.48409(16) 0.5571(2) 0.95248(17) 0.0423(10) Uani 1 1 d .
C13 C 0.84604(15) 0.59604(15) 0.8750 0.0371(13) Uani 1 2 d SD
C3 C 0.58582(17) 0.5621(2) 0.94466(17) 0.0467(12) Uani 1 1 d .
H3 H 0.6212 0.5737 0.9586 0.056 Uiso 1 1 calc R
N4 N 0.43142(17) 0.6049(2) 1.0256(2) 0.0826(19) Uani 1 1 d .
C7 C 0.53661(18) 0.5736(2) 0.97365(18) 0.0527(13) Uani 1 1 d .
H7 H 0.5386 0.5922 1.0071 0.063 Uiso 1 1 calc R
C4 C 0.53181(19) 0.5172(3) 0.8754(2) 0.0625(17) Uani 1 1 d .
H4 H 0.5300 0.4979 0.8423 0.075 Uiso 1 1 calc R
C5 C 0.48114(19) 0.5286(3) 0.9035(2) 0.0648(17) Uani 1 1 d .
H5 H 0.4457 0.5171 0.8895 0.078 Uiso 1 1 calc R
C10 C 0.37556(19) 0.6054(3) 1.0378(2) 0.0661(17) Uani 1 1 d .
H10 H 0.3609 0.6265 1.0669 0.079 Uiso 1 1 calc R
C14 C 0.8925(2) 0.6425(2) 0.8750 0.089(3) Uani 1 2 d SD
H14A H 0.9297 0.6248 0.8785 0.134 Uiso 0.50 1 calc PR
H14B H 0.8862 0.6682 0.9050 0.134 Uiso 0.50 1 calc PR
H14C H 0.8908 0.6637 0.8415 0.134 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'
Co Co -2.3653 3.6143 '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 Co01 O1 112.38(17) . 7_546
O1 Co01 O3 91.81(10) . 7_546
O1 Co01 O3 82.99(10) 7_546 7_546
O1 Co01 O3 82.99(10) . .
O1 Co01 O3 91.81(10) 7_546 .
O3 Co01 O3 170.67(13) 7_546 .
O1 Co01 O4 94.03(11) . 7_546
O1 Co01 O4 152.80(12) 7_546 7_546
O3 Co01 O4 90.07(9) 7_546 7_546
O3 Co01 O4 97.99(9) . 7_546
O1 Co01 O4 152.80(12) . .
O1 Co01 O4 94.03(11) 7_546 .
O3 Co01 O4 97.99(9) 7_546 .
O3 Co01 O4 90.07(9) . .
O4 Co01 O4 60.83(14) 7_546 .
O1 Co01 C13 123.81(8) . .
O1 Co01 C13 123.81(8) 7_546 .
O3 Co01 C13 94.66(7) 7_546 .
O3 Co01 C13 94.67(7) . .
O4 Co01 C13 30.41(7) 7_546 .
O4 Co01 C13 30.41(7) . .
O2 Co02 O2 109.90(16) 6_566 .
O2 Co02 N3 91.31(12) 6_566 31_665
O2 Co02 N3 85.19(11) . 31_665
O2 Co02 N3 85.19(11) 6_566 28_657
O2 Co02 N3 91.31(12) . 28_657
N3 Co02 N3 173.91(17) 31_665 28_657
O2 Co02 O3 150.68(10) 6_566 7_546
O2 Co02 O3 97.25(9) . 7_546
N3 Co02 O3 102.08(11) 31_665 7_546
N3 Co02 O3 83.28(10) 28_657 7_546
O2 Co02 O3 97.25(9) 6_566 4_564
O2 Co02 O3 150.68(10) . 4_564
N3 Co02 O3 83.28(10) 31_665 4_564
N3 Co02 O3 102.08(11) 28_657 4_564
O3 Co02 O3 59.33(12) 7_546 4_564
C11 O3 Co01 138.3(2) . .
C11 O3 Co02 91.7(2) . 3_645
Co01 O3 Co02 122.34(11) . 3_645
C13 O4 Co01 89.1(2) . .
C1 O1 Co01 139.1(2) . .
C1 O2 Co02 131.9(2) . .
C15 N3 C10 103.0(3) . .
C15 N3 Co02 125.8(2) . 19_577
C10 N3 Co02 130.5(3) . 19_577
C15 N1 N4 110.1(3) . .
C15 N1 C6 128.6(3) . .
N4 N1 C6 121.2(3) . .
O3 C11 O3 117.3(4) . 5_657
O3 C11 C12 121.4(2) . .
O3 C11 C12 121.3(2) 5_657 .
N1 C15 N3 110.3(3) . .
O2 C1 O1 125.6(3) . .
O2 C1 C2 116.9(3) . .
O1 C1 C2 117.5(3) . .
C4 C2 C3 118.3(4) . .
C4 C2 C1 120.1(3) . .
C3 C2 C1 121.6(3) . .
C5 C6 C7 120.5(4) . .
C5 C6 N1 119.1(4) . .
C7 C6 N1 120.4(3) . .
O4 C13 O4 121.0(5) . 7_546
O4 C13 C14 119.5(2) . .
O4 C13 C14 119.5(2) 7_546 .
O4 C13 Co01 60.5(2) . .
O4 C13 Co01 60.5(2) 7_546 .
C14 C13 Co01 180.0(3) . .
C7 C3 C2 121.7(4) . .
C10 N4 N1 101.2(3) . .
C3 C7 C6 119.0(4) . .
C2 C4 C5 121.4(4) . .
C6 C5 C4 119.1(4) . .
N4 C10 N3 115.4(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co01 O1 2.033(2) .
Co01 O1 2.033(2) 7_546
Co01 O3 2.093(2) 7_546
Co01 O3 2.093(2) .
Co01 O4 2.154(3) 7_546
Co01 O4 2.154(3) .
Co01 C13 2.474(5) .
Co02 O2 2.018(3) 6_566
Co02 O2 2.018(3) .
Co02 N3 2.142(3) 31_665
Co02 N3 2.142(3) 28_657
Co02 O3 2.176(2) 7_546
Co02 O3 2.176(2) 4_564
O3 C11 1.261(3) .
O3 Co02 2.176(2) 3_645
O4 C13 1.253(4) .
O1 C1 1.265(5) .
O2 C1 1.256(4) .
N3 C15 1.327(4) .
N3 C10 1.332(5) .
N3 Co02 2.142(3) 19_577
N1 C15 1.319(5) .
N1 N4 1.368(5) .
N1 C6 1.431(5) .
C11 O3 1.261(3) 5_657
C11 C12 1.512(6) .
C1 C2 1.492(5) .
C2 C4 1.364(6) .
C2 C3 1.383(5) .
C6 C5 1.376(6) .
C6 C7 1.379(6) .
C13 O4 1.253(4) 7_546
C13 C14 1.524(7) .
C3 C7 1.372(5) .
N4 C10 1.331(5) .
C4 C5 1.390(6) .
