#------------------------------------------------------------------------------
#$Date: 2020-05-05 15:42:37 +0300 (Tue, 05 May 2020) $
#$Revision: 251557 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/61/7126167.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_7126167
loop_
_publ_author_name
'Song, Yoodae'
'Khudozhitkov, Alexander E.'
'Lee, Jihyun'
'Kang, Hyosik'
'Kolokolov, Daniil I.'
'Stepanov, Alexander G.'
'Yoon, Minyoung'
_publ_section_title
;
 Transformation of a proton insulator to a conductor via reversible
 amorphous to crystalline structure transformation of MOFs.
;
_journal_issue                   32
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4468
_journal_page_last               4471
_journal_paper_doi               10.1039/d0cc00755b
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C6 H6 Co3 O12'
_chemical_formula_weight         446.90
_chemical_name_systematic        'Dried-Cobalt Formate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-08-05 deposited with the CCDC.	2020-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.16(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.269(2)
_cell_length_b                   9.848(2)
_cell_length_c                   14.466(3)
_cell_measurement_reflns_used    45220
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.491
_cell_measurement_theta_min      2.218
_cell_volume                     1605.1(5)
_computing_cell_refinement       'DENZO (Z. Otwinowski and W. Minor, 1997)'
_computing_data_collection       'ADSC Quantum software'
_computing_data_reduction        'HKL3000 (Z. Otwinowski and W. Minor, 1997)'
_computing_molecular_graphics    'Material Studio 5.5'
_computing_publication_material  'Material Studio 5.5'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'ADSC Quantum 210'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.630
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22436
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        22.210
_diffrn_reflns_theta_max         29.491
_diffrn_reflns_theta_min         2.218
_diffrn_source                   'synchrotron beam'
_exptl_absorpt_coefficient_mu    2.220
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.849
_exptl_crystal_description       block
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.623
_refine_diff_density_min         -1.479
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         6283
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0599P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0869
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5471
_reflns_number_total             6283
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc00755b2.cif
_cod_data_source_block           p21n_a
_cod_depositor_comments
'Adding full bibliography for 7126167--7126168.cif.'
_cod_original_cell_volume        1605.1(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7126167
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.936
_shelx_estimated_absorpt_t_max   0.957
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co01 Co 0.25532(2) 0.07826(2) 0.63314(2) 0.00411(5) Uani 1 1 d . . . . .
Co02 Co 0.25966(2) 0.38845(2) 0.68945(2) 0.00470(5) Uani 1 1 d . . . . .
Co03 Co 0.500000 0.000000 0.500000 0.00625(6) Uani 1 2 d S . P . .
Co04 Co 0.500000 0.500000 1.000000 0.00581(6) Uani 1 2 d S . P . .
O005 O 0.19102(9) 0.69917(10) 0.75483(7) 0.00754(17) Uani 1 1 d . . . . .
O006 O 0.64996(9) 0.08448(10) 0.30488(7) 0.00734(17) Uani 1 1 d . . . . .
O007 O 0.18434(9) -0.02787(10) 0.52361(7) 0.00780(17) Uani 1 1 d . . . . .
O008 O 0.34687(9) 0.75580(10) 0.89117(7) 0.00695(17) Uani 1 1 d . . . . .
O009 O 0.37066(9) 0.49415(10) 0.78067(7) 0.00739(17) Uani 1 1 d . . . . .
O00A O 0.18284(10) 0.55865(10) 0.63239(7) 0.01021(19) Uani 1 1 d . . . . .
O00B O 0.39676(9) 0.15376(10) 0.56030(7) 0.00806(17) Uani 1 1 d . . . . .
O00C O 0.38666(10) 0.37722(10) 0.59140(7) 0.01020(19) Uani 1 1 d . . . . .
O00D O 0.48142(10) 0.70868(11) 1.00289(7) 0.01188(19) Uani 1 1 d . . . . .
O00E O 0.47635(10) 0.10507(12) 0.37668(8) 0.0130(2) Uani 1 1 d . . . . .
O00F O 0.35151(9) -0.11589(11) 0.46699(8) 0.0117(2) Uani 1 1 d . . . . .
O00G O 0.54254(10) 0.50628(12) 0.85998(8) 0.0125(2) Uani 1 1 d . . . . .
C00H C 0.16926(13) 0.67104(14) 0.67019(10) 0.0092(2) Uani 1 1 d . . . . .
H00H H 0.139827 0.742741 0.632255 0.011 Uiso 1 1 calc R U . . .
C00I C 0.42814(12) 0.27788(14) 0.55008(10) 0.0093(2) Uani 1 1 d . . . . .
H00I H 0.488693 0.295556 0.506949 0.011 Uiso 1 1 calc R U . . .
C00J C 0.54541(13) 0.13034(15) 0.31341(10) 0.0107(2) Uani 1 1 d . . . . .
H00J H 0.517259 0.190246 0.266397 0.013 Uiso 1 1 calc R U . . .
C00K C 0.24257(12) -0.10716(14) 0.47062(10) 0.0094(2) Uani 1 1 d . . . . .
H00K H 0.197482 -0.164475 0.430441 0.011 Uiso 1 1 calc R U . . .
C00L C 0.42307(13) 0.78829(14) 0.95381(10) 0.0102(2) Uani 1 1 d . . . . .
H00L H 0.436243 0.882504 0.963706 0.012 Uiso 1 1 calc R U . . .
C00M C 0.48364(12) 0.48715(14) 0.78846(10) 0.0097(2) Uani 1 1 d . . . . .
H00M H 0.525980 0.465258 0.734328 0.012 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0024 0.0013 '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'
O O 0.0085 0.0048 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3355 0.7890 '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
O007 Co01 O00B 94.72(4) . . ?
O007 Co01 O009 89.99(4) . 2_546 ?
O00B Co01 O009 172.51(4) . 2_546 ?
O007 Co01 O005 173.27(4) . 2_546 ?
O00B Co01 O005 88.65(4) . 2_546 ?
O009 Co01 O005 87.27(4) 2_546 2_546 ?
O007 Co01 O006 97.30(4) . 3_656 ?
O00B Co01 O006 95.80(4) . 3_656 ?
O009 Co01 O006 77.81(4) 2_546 3_656 ?
O005 Co01 O006 88.13(4) 2_546 3_656 ?
O007 Co01 O008 95.18(4) . 2_546 ?
O00B Co01 O008 92.33(4) . 2_546 ?
O009 Co01 O008 93.03(4) 2_546 2_546 ?
O005 Co01 O008 78.84(4) 2_546 2_546 ?
O006 Co01 O008 164.47(4) 3_656 2_546 ?
O00C Co02 O00A 93.49(4) . . ?
O00C Co02 O009 92.69(4) . . ?
O00A Co02 O009 95.16(5) . . ?
O00C Co02 O005 92.00(4) . 2_546 ?
O00A Co02 O005 170.07(4) . 2_546 ?
O009 Co02 O005 92.85(4) . 2_546 ?
O00C Co02 O008 88.93(4) . 2_546 ?
O00A Co02 O008 93.02(4) . 2_546 ?
O009 Co02 O008 171.55(4) . 2_546 ?
O005 Co02 O008 78.81(4) 2_546 2_546 ?
O00C Co02 O006 170.52(4) . 4_566 ?
O00A Co02 O006 88.05(4) . 4_566 ?
O009 Co02 O006 77.85(4) . 4_566 ?
O005 Co02 O006 87.89(4) 2_546 4_566 ?
O008 Co02 O006 100.34(4) 2_546 4_566 ?
O00F Co03 O00F 180.0 3_656 . ?
O00F Co03 O00E 90.72(5) 3_656 . ?
O00F Co03 O00E 89.28(5) . . ?
O00F Co03 O00E 89.28(5) 3_656 3_656 ?
O00F Co03 O00E 90.72(5) . 3_656 ?
O00E Co03 O00E 180.0 . 3_656 ?
O00F Co03 O00B 87.65(4) 3_656 . ?
O00F Co03 O00B 92.35(4) . . ?
O00E Co03 O00B 86.28(4) . . ?
O00E Co03 O00B 93.72(4) 3_656 . ?
O00F Co03 O00B 92.35(4) 3_656 3_656 ?
O00F Co03 O00B 87.65(4) . 3_656 ?
O00E Co03 O00B 93.72(4) . 3_656 ?
O00E Co03 O00B 86.28(4) 3_656 3_656 ?
O00B Co03 O00B 180.0 . 3_656 ?
O00D Co04 O00D 180.0 3_667 . ?
O00D Co04 O00G 89.11(4) 3_667 . ?
O00D Co04 O00G 90.89(4) . . ?
O00D Co04 O00G 90.89(4) 3_667 3_667 ?
O00D Co04 O00G 89.11(4) . 3_667 ?
O00G Co04 O00G 180.0 . 3_667 ?
O00D Co04 O007 91.88(4) 3_667 4_666 ?
O00D Co04 O007 88.12(4) . 4_666 ?
O00G Co04 O007 84.78(5) . 4_666 ?
O00G Co04 O007 95.22(5) 3_667 4_666 ?
O00D Co04 O007 88.12(4) 3_667 2_556 ?
O00D Co04 O007 91.88(4) . 2_556 ?
O00G Co04 O007 95.22(5) . 2_556 ?
O00G Co04 O007 84.78(5) 3_667 2_556 ?
O007 Co04 O007 180.0 4_666 2_556 ?
C00H O005 Co01 131.91(9) . 2_556 ?
C00H O005 Co02 127.28(9) . 2_556 ?
Co01 O005 Co02 97.92(4) 2_556 2_556 ?
C00J O006 Co02 126.17(9) . 4_665 ?
C00J O006 Co01 133.58(10) . 3_656 ?
Co02 O006 Co01 97.60(4) 4_665 3_656 ?
C00K O007 Co01 125.19(9) . . ?
C00K O007 Co04 119.63(9) . 2_546 ?
Co01 O007 Co04 115.18(5) . 2_546 ?
C00L O008 Co02 127.18(9) . 2_556 ?
C00L O008 Co01 132.86(9) . 2_556 ?
Co02 O008 Co01 96.77(4) 2_556 2_556 ?
C00M O009 Co02 127.93(9) . . ?
C00M O009 Co01 131.26(10) . 2_556 ?
Co02 O009 Co01 99.82(4) . 2_556 ?
C00H O00A Co02 127.15(9) . . ?
C00I O00B Co01 128.26(9) . . ?
C00I O00B Co03 118.76(9) . . ?
Co01 O00B Co03 112.96(5) . . ?
C00I O00C Co02 130.82(9) . . ?
C00L O00D Co04 132.16(9) . . ?
C00J O00E Co03 131.59(10) . . ?
C00K O00F Co03 138.73(10) . . ?
C00M O00G Co04 132.71(10) . . ?
O00A C00H O005 126.31(13) . . ?
O00A C00H H00H 116.8 . . ?
O005 C00H H00H 116.8 . . ?
O00C C00I O00B 126.01(13) . . ?
O00C C00I H00I 117.0 . . ?
O00B C00I H00I 117.0 . . ?
O00E C00J O006 126.75(14) . . ?
O00E C00J H00J 116.6 . . ?
O006 C00J H00J 116.6 . . ?
O00F C00K O007 126.10(13) . . ?
O00F C00K H00K 117.0 . . ?
O007 C00K H00K 117.0 . . ?
O00D C00L O008 126.18(13) . . ?
O00D C00L H00L 116.9 . . ?
O008 C00L H00L 116.9 . . ?
O00G C00M O009 125.78(14) . . ?
O00G C00M H00M 117.1 . . ?
O009 C00M H00M 117.1 . . ?
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
Co01 O007 2.0473(11) . ?
Co01 O00B 2.0668(11) . ?
Co01 O009 2.0805(11) 2_546 ?
Co01 O005 2.0905(11) 2_546 ?
Co01 O006 2.1149(11) 3_656 ?
Co01 O008 2.1190(10) 2_546 ?
Co02 O00C 2.0383(12) . ?
Co02 O00A 2.0520(11) . ?
Co02 O009 2.0790(11) . ?
Co02 O005 2.1012(10) 2_546 ?
Co02 O008 2.1099(11) 2_546 ?
Co02 O006 2.1144(12) 4_566 ?
Co03 O00F 2.0732(11) 3_656 ?
Co03 O00F 2.0732(11) . ?
Co03 O00E 2.0748(12) . ?
Co03 O00E 2.0749(12) 3_656 ?
Co03 O00B 2.1091(11) . ?
Co03 O00B 2.1091(11) 3_656 ?
Co04 O00D 2.0662(12) 3_667 ?
Co04 O00D 2.0662(12) . ?
Co04 O00G 2.0918(12) . ?
Co04 O00G 2.0919(12) 3_667 ?
Co04 O007 2.1163(11) 4_666 ?
Co04 O007 2.1163(11) 2_556 ?
O005 C00H 1.2743(17) . ?
O006 C00J 1.2702(17) . ?
O007 C00K 1.2838(17) . ?
O008 C00L 1.2764(17) . ?
O009 C00M 1.2777(17) . ?
O00A C00H 1.2453(17) . ?
O00B C00I 1.2818(17) . ?
O00C C00I 1.2426(16) . ?
O00D C00L 1.2378(17) . ?
O00E C00J 1.2386(18) . ?
O00F C00K 1.2329(17) . ?
O00G C00M 1.2324(18) . ?
C00H H00H 0.9500 . ?
C00I H00I 0.9500 . ?
C00J H00J 0.9500 . ?
C00K H00K 0.9500 . ?
C00L H00L 0.9500 . ?
C00M H00M 0.9500 . ?
