#------------------------------------------------------------------------------
#$Date: 2019-11-03 10:53:58 +0200 (Sun, 03 Nov 2019) $
#$Revision: 221195 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/80/4128064.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_4128064
loop_
_publ_author_name
'Castillo-Blas, Celia'
'López-Salas, Nieves'
'Gutiérrez, María C'
'Puente-Orench, Inés'
'Gutiérrez-Puebla, Enrique'
'Ferrer, M. Luisa'
'Monge, M Ángeles'
'Gándara, Felipe'
_publ_section_title
;
 Encoding Metal-Cation Arrangements in Metal-Organic Frameworks for
 Programming the Composition of Electrocatalytically Active Multimetal
 Oxides.
;
_journal_issue                   4
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1766
_journal_page_last               1774
_journal_paper_doi               10.1021/jacs.8b12860
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C17 H8 Co0.37 F6 Mn0.5 O4 Zn0.13, 0.25(O)'
_chemical_formula_sum            'C17 H0.08 Co0.44 F6 Mn0.43 O4 Zn0.13'
_chemical_formula_weight         440.30
_space_group_crystal_system      hexagonal
_space_group_IT_number           179
_space_group_name_Hall           'P 65 2 (0 0 1)'
_space_group_name_H-M_alt        'P 65 2 2'
_symmetry_space_group_name_Hall  'P 65 2 (0 0 1)'
_symmetry_space_group_name_H-M   'P 65 2 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-05-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   21.2819(9)
_cell_length_b                   21.2819(9)
_cell_length_c                   15.1237(8)
_cell_measurement_reflns_used    7206
_cell_measurement_temperature    250
_cell_measurement_theta_max      64.954
_cell_measurement_theta_min      2.397
_cell_volume                     5932.1(5)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      250
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Vantec 500'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0999
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            34454
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        65.391
_diffrn_reflns_theta_max         65.391
_diffrn_reflns_theta_min         2.397
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.275
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_description       needle
_exptl_crystal_F_000             2575
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.675
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details
;
 Flack x determined using 1027 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.002(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         3396
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1399
_refine_ls_wR_factor_ref         0.1488
_reflns_Friedel_coverage         0.696
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                2868
_reflns_number_total             3396
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Zn0.17Mn0.45Co0.38(hfipbb).cif
_cod_data_source_block           1126
_cod_original_cell_volume        5932.1(6)
_cod_database_code               4128064
_shelx_shelxl_version_number     2014/7
_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_max   0.885
_shelx_estimated_absorpt_t_min   0.634
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Co01) = Uanis(Zn01)
3. Others
 Sof(Zn01)=0.5*(1-FVAR(2))
 Sof(Co01)=0.5*FVAR(2)
 Fixed Sof: O1(0.25)
4.a Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00J(H00J), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O),
 C00P(H00P), C00Q(H00Q)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z+1/2'
'y, -x+y, z+1/6'
'x-y, x, z+5/6'
'y, x, -z+2/3'
'x-y, -y, -z'
'-x, -x+y, -z+1/3'
'-y, -x, -z+1/6'
'-x+y, y, -z+1/2'
'x, x-y, -z+5/6'
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 0.2835(2) 0.7165(2) 0.0833 0.0255(4) Uani 0.742(17) 2 d S T P A 1
Mn02 Mn 0.32467(4) 0.64934(7) 0.2500 0.0241(4) Uani 1 2 d S T P B 1
O003 O -0.2562(2) 0.3747(2) 0.5197(3) 0.0290(10) Uani 1 1 d . . . . .
O004 O -0.2670(3) 0.4244(2) 0.6452(3) 0.0341(11) Uani 1 1 d . . . . .
O005 O 0.2305(3) 0.6551(3) 0.2763(3) 0.0381(12) Uani 1 1 d . . . . .
F006 F -0.0943(3) 0.7031(3) 0.3148(4) 0.0661(16) Uani 1 1 d . . . . .
O007 O 0.2043(3) 0.7011(3) 0.1582(3) 0.0434(13) Uani 1 1 d . . . . .
F008 F 0.0475(3) 0.7385(3) 0.5716(4) 0.0726(17) Uani 1 1 d . . . . .
F009 F 0.0830(3) 0.8252(3) 0.4778(5) 0.086(2) Uani 1 1 d . . . . .
F00A F -0.0123(4) 0.7943(3) 0.5550(5) 0.086(2) Uani 1 1 d . . . . .
F00B F -0.0157(3) 0.8115(3) 0.3553(5) 0.083(2) Uani 1 1 d . . . . .
F00C F -0.1110(3) 0.7474(3) 0.4327(5) 0.080(2) Uani 1 1 d . . . . .
C00D C -0.1869(3) 0.5036(4) 0.5361(5) 0.0314(15) Uani 1 1 d . . . . .
C00E C -0.2405(3) 0.4307(3) 0.5703(4) 0.0267(13) Uani 1 1 d . . . . .
C00F C -0.1651(4) 0.5646(4) 0.5874(5) 0.0377(16) Uani 1 1 d . . . . .
H00F H -0.1868 0.5602 0.6430 0.045 Uiso 1 1 calc R . . . .
C00G C -0.0798(4) 0.6397(4) 0.4755(5) 0.0348(16) Uani 1 1 d . . . . .
C00H C 0.1948(3) 0.6792(4) 0.2384(5) 0.0357(16) Uani 1 1 d . . . . .
C00I C 0.1364(4) 0.6840(4) 0.2874(5) 0.0336(15) Uani 1 1 d . . . . .
C00J C -0.1037(4) 0.5787(4) 0.4233(5) 0.0356(16) Uani 1 1 d . . . . .
H00J H -0.0831 0.5831 0.3671 0.043 Uiso 1 1 calc R . . . .
C00K C 0.0341(4) 0.7021(4) 0.3813(5) 0.0366(17) Uani 1 1 d . . . . .
C00L C -0.1574(4) 0.5110(4) 0.4521(5) 0.0318(15) Uani 1 1 d . . . . .
H00L H -0.1738 0.4703 0.4151 0.038 Uiso 1 1 calc R . . . .
C00M C 0.0521(4) 0.7278(5) 0.2963(6) 0.0450(19) Uani 1 1 d . . . . .
H00M H 0.0297 0.7516 0.2699 0.054 Uiso 1 1 calc R . . . .
C00N C 0.1029(4) 0.7189(4) 0.2491(6) 0.0416(17) Uani 1 1 d . . . . .
H00N H 0.1148 0.7366 0.1909 0.050 Uiso 1 1 calc R . . . .
C00O C 0.0672(4) 0.6671(4) 0.4194(6) 0.0393(17) Uani 1 1 d . . . . .
H00O H 0.0542 0.6483 0.4769 0.047 Uiso 1 1 calc R . . . .
C00P C -0.1119(4) 0.6320(4) 0.5586(5) 0.0407(18) Uani 1 1 d . . . . .
H00P H -0.0971 0.6728 0.5949 0.049 Uiso 1 1 calc R . . . .
C00Q C 0.1192(4) 0.6593(4) 0.3739(5) 0.0389(17) Uani 1 1 d . . . . .
H00Q H 0.1429 0.6373 0.4015 0.047 Uiso 1 1 calc R . . . .
C00R C 0.0239(5) 0.7680(5) 0.5117(8) 0.065(3) Uani 1 1 d . . . . .
C00S C -0.0201(4) 0.7135(4) 0.4381(6) 0.042(2) Uani 1 1 d . . . . .
C00T C -0.0603(5) 0.7445(5) 0.3846(8) 0.060(3) Uani 1 1 d . . . . .
Zn01 Zn 0.2832(5) 0.7168(5) 0.0833 0.0255(4) Uani 0.258(17) 2 d S T P A 2
O1 O -0.017(5) 0.506(4) 0.634(5) 0.21(3) Uiso 0.25 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 0.0181 0.0091 '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'
F F 0.0727 0.0534 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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'
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
O003 Co01 O003 106.7(4) 4_564 7_565
O007 Co01 O003 108.6(2) 10_665 7_565
O007 Co01 O003 114.4(2) 10_665 4_564
O007 Co01 O003 108.6(2) . 4_564
O007 Co01 O003 114.4(2) . 7_565
O007 Co01 O007 104.5(5) 10_665 .
O003 Mn02 O003 83.7(2) 7_565 6_664
O004 Mn02 O003 89.12(16) 8_666 6_664
O004 Mn02 O003 164.59(17) 8_666 7_565
O004 Mn02 O003 89.12(16) 4_564 7_565
O004 Mn02 O003 164.59(17) 4_564 6_664
O004 Mn02 O004 100.9(3) 8_666 4_564
O005 Mn02 O003 79.12(18) 11 7_565
O005 Mn02 O003 96.55(18) . 7_565
O005 Mn02 O003 96.55(18) 11 6_664
O005 Mn02 O003 79.12(18) . 6_664
O005 Mn02 O004 95.5(2) 11 4_564
O005 Mn02 O004 88.19(19) . 4_564
O005 Mn02 O004 95.5(2) . 8_666
O005 Mn02 O004 88.19(19) 11 8_666
O005 Mn02 O005 174.3(3) 11 .
Co01 O003 Mn02 96.54(18) 4_565 5_455
C00E O003 Co01 115.1(4) . 4_565
C00E O003 Mn02 125.1(4) . 5_455
C00E O003 Zn01 115.2(4) . 4_565
C00E O004 Mn02 145.0(4) . 4_565
C00H O005 Mn02 136.8(5) . .
C00H O007 Co01 126.1(5) . .
C00H O007 Zn01 126.3(6) . .
C00F C00D C00E 120.6(6) . .
C00F C00D C00L 119.2(7) . .
C00L C00D C00E 120.2(6) . .
O003 C00E C00D 117.4(6) . .
O004 C00E O003 122.7(6) . .
O004 C00E C00D 119.9(6) . .
C00P C00F C00D 121.0(7) . .
C00J C00G C00P 118.2(6) . .
C00J C00G C00S 118.3(6) . .
C00P C00G C00S 123.5(7) . .
O005 C00H O007 124.5(6) . .
O005 C00H C00I 119.9(7) . .
O007 C00H C00I 115.6(6) . .
C00N C00I C00H 119.8(7) . .
C00Q C00I C00H 120.8(7) . .
C00Q C00I C00N 119.2(7) . .
C00G C00J C00L 121.5(7) . .
C00M C00K C00S 122.5(7) . .
C00O C00K C00M 119.2(7) . .
C00O C00K C00S 118.2(7) . .
C00J C00L C00D 119.7(6) . .
C00K C00M C00N 120.6(8) . .
C00I C00N C00M 120.2(8) . .
C00K C00O C00Q 120.8(7) . .
C00F C00P C00G 120.4(7) . .
C00I C00Q C00O 119.9(7) . .
F008 C00R F009 106.5(9) . .
F008 C00R F00A 107.2(9) . .
F008 C00R C00S 111.5(7) . .
F009 C00R C00S 110.5(8) . .
F00A C00R F009 106.5(7) . .
F00A C00R C00S 114.2(9) . .
C00G C00S C00R 112.4(7) . .
C00K C00S C00G 109.9(6) . .
C00K C00S C00R 107.3(6) . .
C00K C00S C00T 113.0(7) . .
C00T C00S C00G 106.0(6) . .
C00T C00S C00R 108.3(8) . .
F006 C00T F00B 107.7(9) . .
F006 C00T F00C 106.2(8) . .
F006 C00T C00S 111.4(7) . .
F00B C00T C00S 112.4(8) . .
F00C C00T F00B 107.1(7) . .
F00C C00T C00S 111.7(8) . .
O003 Zn01 O003 106.2(9) 4_564 7_565
O007 Zn01 O003 108.6(2) 10_665 7_565
O007 Zn01 O003 114.4(2) 10_665 4_564
O007 Zn01 O003 114.4(2) . 7_565
O007 Zn01 O003 108.6(2) . 4_564
O007 Zn01 O007 104.9(9) 10_665 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co01 O003 1.978(6) 7_565
Co01 O003 1.978(6) 4_564
Co01 O007 1.916(7) 10_665
Co01 O007 1.916(7) .
Mn02 O003 2.336(4) 7_565
Mn02 O003 2.336(4) 6_664
Mn02 O004 2.135(4) 8_666
Mn02 O004 2.135(4) 4_564
Mn02 O005 2.106(5) 11
Mn02 O005 2.106(5) .
O003 Co01 1.978(6) 4_565
O003 Mn02 2.336(4) 5_455
O003 C00E 1.310(8) .
O003 Zn01 1.983(12) 4_565
O004 Mn02 2.135(4) 4_565
O004 C00E 1.242(8) .
O005 C00H 1.248(9) .
F006 C00T 1.333(12) .
O007 C00H 1.278(9) .
O007 Zn01 1.910(12) .
F008 C00R 1.334(13) .
F009 C00R 1.340(10) .
F00A C00R 1.330(11) .
F00B C00T 1.334(10) .
F00C C00T 1.329(10) .
C00D C00E 1.487(9) .
C00D C00F 1.378(10) .
C00D C00L 1.390(10) .
C00F C00P 1.380(10) .
C00G C00J 1.382(10) .
C00G C00P 1.400(10) .
C00G C00S 1.550(10) .
C00H C00I 1.494(9) .
C00I C00N 1.387(11) .
C00I C00Q 1.389(11) .
C00J C00L 1.387(10) .
C00K C00M 1.375(11) .
C00K C00O 1.383(11) .
C00K C00S 1.550(10) .
C00M C00N 1.387(11) .
C00O C00Q 1.381(10) .
C00R C00S 1.542(13) .
C00S C00T 1.544(13) .
Zn01 O003 1.983(12) 7_565
Zn01 O003 1.983(12) 4_564
Zn01 O007 1.910(12) 10_665
O1 O1 1.16(13) 9_556
