#------------------------------------------------------------------------------
#$Date: 2019-11-03 10:51:38 +0200 (Sun, 03 Nov 2019) $
#$Revision: 221192 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/80/4128061.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_4128061
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 Co0.41 F6 Mn0.41 O4 Zn0.18, 0.25(O)'
_chemical_formula_sum            'C17 H0.08 Co0.48 F6 Mn0.35 O4 Zn0.17'
_chemical_formula_weight         440.83
_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             2018-05-16
_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                   21.2639(12)
_cell_length_b                   21.2639(12)
_cell_length_c                   15.1083(12)
_cell_measurement_reflns_used    4472
_cell_measurement_temperature    250
_cell_measurement_theta_max      60.76
_cell_measurement_theta_min      2.40
_cell_volume                     5916.1(7)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.1470
_diffrn_reflns_av_unetI/netI     0.0739
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       25
_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            34738
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        65.585
_diffrn_reflns_theta_max         65.585
_diffrn_reflns_theta_min         2.399
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.202
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_description       needle
_exptl_crystal_F_000             2578
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.707
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.128
_refine_ls_abs_structure_details
;
 Flack x determined using 915 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.001(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         3406
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0615
_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          0.1574
_refine_ls_wR_factor_ref         0.1661
_reflns_Friedel_coverage         0.700
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                2685
_reflns_number_total             3406
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Zn0.23Mn0.44Co0.33(hfipbb).cif
_cod_data_source_block           144
_cod_original_cell_volume        5916.1(8)
_cod_database_code               4128061
_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   0.886
_shelx_estimated_absorpt_t_min   0.637
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Mn02) = Uanis(Co02)
3. Others
 Sof(Zn01)=0.5*(1-FVAR(2))
 Sof(Co01)=0.5*FVAR(2)
 Sof(Co02)=0.5*(1-FVAR(3))
 Sof(Mn02)=0.5*FVAR(3)
 Fixed Sof: O1(0.25)
4.a Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00I(H00I), C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N),
 C00O(H00O), C00P(H00P)
;
_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 0.2840(3) 0.7160(3) 0.0833 0.021(3) Uani 0.64(3) 2 d S T P A 1
Mn02 Mn 0.3241(5) 0.6483(9) 0.2500 0.0177(13) Uani 0.83(9) 2 d S T P B 1
O003 O -0.2561(3) 0.3744(3) 0.5206(4) 0.0237(12) Uani 1 1 d . . . . .
O004 O 0.2307(3) 0.6548(3) 0.2760(4) 0.0305(14) Uani 1 1 d . . . . .
F005 F -0.0941(3) 0.7029(4) 0.3145(6) 0.062(2) Uani 1 1 d . . . . .
O006 O -0.2672(3) 0.4240(3) 0.6461(4) 0.0298(14) Uani 1 1 d . . . . .
F007 F 0.0474(4) 0.7380(4) 0.5722(5) 0.066(2) Uani 1 1 d . . . . .
F008 F -0.0156(4) 0.8116(3) 0.3550(6) 0.071(2) Uani 1 1 d . . . . .
F009 F -0.1105(4) 0.7476(4) 0.4329(6) 0.073(2) Uani 1 1 d . . . . .
F00A F -0.0120(4) 0.7946(4) 0.5547(6) 0.078(3) Uani 1 1 d . . . . .
F00B F 0.0834(4) 0.8251(4) 0.4783(6) 0.080(3) Uani 1 1 d . . . . .
O00C O 0.2045(3) 0.7014(4) 0.1569(4) 0.0390(16) Uani 1 1 d . . . . .
C00D C -0.1869(4) 0.5034(4) 0.5370(6) 0.0238(18) Uani 1 1 d . . . . .
C00E C -0.2410(4) 0.4302(4) 0.5705(5) 0.0211(16) Uani 1 1 d . . . . .
C00F C 0.1945(4) 0.6788(4) 0.2392(6) 0.0278(19) Uani 1 1 d . . . . .
C00G C -0.1651(5) 0.5651(5) 0.5882(6) 0.0307(19) Uani 1 1 d . . . . .
H00G H -0.1863 0.5612 0.6440 0.037 Uiso 1 1 calc R . . . .
C00H C -0.0801(5) 0.6396(5) 0.4764(6) 0.0288(19) Uani 1 1 d . . . . .
C00I C 0.1025(5) 0.7183(5) 0.2482(7) 0.034(2) Uani 1 1 d . . . . .
H00I H 0.1137 0.7351 0.1896 0.041 Uiso 1 1 calc R . . . .
C00J C 0.1361(4) 0.6837(5) 0.2880(6) 0.0262(18) Uani 1 1 d . . . . .
C00K C -0.1574(4) 0.5106(4) 0.4528(6) 0.0274(19) Uani 1 1 d . . . . .
H00K H -0.1732 0.4695 0.4165 0.033 Uiso 1 1 calc R . . . .
C00L C 0.0679(5) 0.6670(5) 0.4202(7) 0.035(2) Uani 1 1 d . . . . .
H00L H 0.0554 0.6486 0.4781 0.042 Uiso 1 1 calc R . . . .
C00M C -0.1044(5) 0.5784(5) 0.4223(7) 0.032(2) Uani 1 1 d . . . . .
H00M H -0.0849 0.5831 0.3653 0.038 Uiso 1 1 calc R . . . .
C00N C -0.1123(5) 0.6321(5) 0.5576(7) 0.037(2) Uani 1 1 d . . . . .
H00N H -0.0982 0.6734 0.5929 0.044 Uiso 1 1 calc R . . . .
C00O C 0.0522(5) 0.7275(5) 0.2964(7) 0.038(2) Uani 1 1 d . . . . .
H00O H 0.0301 0.7514 0.2697 0.045 Uiso 1 1 calc R . . . .
C00P C 0.1192(5) 0.6588(5) 0.3741(7) 0.036(2) Uani 1 1 d . . . . .
H00P H 0.1427 0.6363 0.4012 0.043 Uiso 1 1 calc R . . . .
C00Q C 0.0336(4) 0.7029(4) 0.3816(7) 0.031(2) Uani 1 1 d . . . . .
C00R C -0.0606(6) 0.7437(6) 0.3844(10) 0.056(4) Uani 1 1 d . . . . .
C00S C 0.0245(6) 0.7680(6) 0.5126(10) 0.059(4) Uani 1 1 d . . . . .
C00T C -0.0204(5) 0.7129(5) 0.4377(7) 0.037(2) Uani 1 1 d . . . . .
Zn01 Zn 0.2823(4) 0.7177(4) 0.0833 0.019(5) Uani 0.36(3) 2 d S T P A 2
Co02 Co 0.328(2) 0.657(4) 0.2500 0.0177(13) Uani 0.17(9) 2 d S T P B 2
O1 O 0.019(4) 0.496(3) 0.140(5) 0.16(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 107.7(6) 4_564 7_565
O00C Co01 O003 115.0(3) . 7_565
O00C Co01 O003 108.3(3) . 4_564
O00C Co01 O003 108.3(3) 10_665 7_565
O00C Co01 O003 115.0(3) 10_665 4_564
O00C Co01 O00C 102.7(7) 10_665 .
O003 Mn02 O003 83.5(6) 7_565 6_664
O004 Mn02 O003 79.1(4) 11 7_565
O004 Mn02 O003 96.0(5) 11 6_664
O004 Mn02 O003 79.1(4) . 6_664
O004 Mn02 O003 96.0(5) . 7_565
O004 Mn02 O004 173.4(10) 11 .
O004 Mn02 O006 88.3(3) . 4_564
O004 Mn02 O006 88.3(3) 11 8_666
O004 Mn02 O006 95.8(4) 11 4_564
O004 Mn02 O006 95.8(4) . 8_666
O006 Mn02 O003 88.9(2) 8_666 6_664
O006 Mn02 O003 164.4(4) 8_666 7_565
O006 Mn02 O003 164.4(4) 4_564 6_664
O006 Mn02 O003 88.9(2) 4_564 7_565
O006 Mn02 O006 101.5(8) 8_666 4_564
Co01 O003 Mn02 96.2(3) 4_565 5_455
C00E O003 Co01 115.5(5) . 4_565
C00E O003 Mn02 124.2(5) . 5_455
C00E O003 Zn01 116.1(5) . 4_565
C00E O003 Co02 125.2(7) . 5_455
Zn01 O003 Co02 98.1(7) 4_565 5_455
C00F O004 Mn02 137.9(6) . .
C00F O004 Co02 135.8(12) . .
C00E O006 Mn02 145.3(7) . 4_565
C00E O006 Co02 142.2(15) . 4_565
C00F O00C Co01 125.3(6) . .
C00F O00C Zn01 126.5(6) . .
C00G C00D C00E 121.1(8) . .
C00G C00D C00K 119.1(8) . .
C00K C00D C00E 119.8(7) . .
O003 C00E C00D 117.7(7) . .
O006 C00E O003 122.7(7) . .
O006 C00E C00D 119.5(7) . .
O004 C00F O00C 123.6(8) . .
O004 C00F C00J 120.9(9) . .
O00C C00F C00J 115.5(8) . .
C00N C00G C00D 120.3(9) . .
C00M C00H C00T 116.8(8) . .
C00N C00H C00M 118.9(8) . .
C00N C00H C00T 124.3(8) . .
C00O C00I C00J 118.9(10) . .
C00I C00J C00F 119.2(8) . .
C00P C00J C00F 120.3(8) . .
C00P C00J C00I 120.3(8) . .
C00M C00K C00D 120.2(8) . .
C00P C00L C00Q 120.9(10) . .
C00K C00M C00H 120.1(9) . .
C00H C00N C00G 121.3(9) . .
C00Q C00O C00I 122.4(9) . .
C00L C00P C00J 119.9(9) . .
C00L C00Q C00T 118.1(9) . .
C00O C00Q C00L 117.5(8) . .
C00O C00Q C00T 124.3(9) . .
F005 C00R F008 107.5(11) . .
F005 C00R F009 107.2(10) . .
F005 C00R C00T 111.8(8) . .
F008 C00R C00T 112.3(9) . .
F009 C00R F008 106.0(8) . .
F009 C00R C00T 111.7(11) . .
F007 C00S F00A 108.2(12) . .
F007 C00S F00B 107.3(10) . .
F007 C00S C00T 111.4(9) . .
F00A C00S F00B 106.2(9) . .
F00A C00S C00T 113.4(10) . .
F00B C00S C00T 110.0(11) . .
C00H C00T C00S 111.4(9) . .
C00Q C00T C00H 111.4(7) . .
C00Q C00T C00R 112.7(9) . .
C00Q C00T C00S 106.7(8) . .
C00R C00T C00H 105.9(7) . .
C00R C00T C00S 108.8(9) . .
O003 Zn01 O003 104.7(7) 4_564 7_565
O00C Zn01 O003 115.1(3) 10_665 4_564
O00C Zn01 O003 115.1(3) . 7_565
O00C Zn01 O003 108.3(3) . 4_564
O00C Zn01 O003 108.3(3) 10_665 7_565
O00C Zn01 O00C 105.7(8) 10_665 .
O003 Co02 O003 89(3) 6_664 7_565
O004 Co02 O003 99.7(17) 11 6_664
O004 Co02 O003 99.7(17) . 7_565
O004 Co02 O003 81.8(13) 11 7_565
O004 Co02 O003 81.8(13) . 6_664
O004 Co02 O004 178(4) 11 .
O004 Co02 O006 85.7(14) . 4_564
O004 Co02 O006 92.9(15) . 8_666
O004 Co02 O006 92.9(15) 11 4_564
O004 Co02 O006 85.7(13) 11 8_666
O006 Co02 O003 166.9(7) 4_564 6_664
O006 Co02 O003 89.4(2) 4_564 7_565
O006 Co02 O003 166.9(7) 8_666 7_565
O006 Co02 O003 89.4(2) 8_666 6_664
O006 Co02 O006 95(3) 4_564 8_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co01 O003 1.950(9) 4_564
Co01 O003 1.950(9) 7_565
Co01 O00C 1.916(9) 10_665
Co01 O00C 1.916(9) .
Mn02 O003 2.360(14) 7_565
Mn02 O003 2.360(14) 6_664
Mn02 O004 2.096(6) 11
Mn02 O004 2.096(6) .
Mn02 O006 2.105(12) 4_564
Mn02 O006 2.105(12) 8_666
O003 Co01 1.950(9) 4_565
O003 Mn02 2.360(14) 5_455
O003 C00E 1.303(10) .
O003 Zn01 1.989(11) 4_565
O003 Co02 2.24(5) 5_455
O004 C00F 1.248(11) .
O004 Co02 2.093(6) .
F005 C00R 1.324(15) .
O006 Mn02 2.105(12) 4_565
O006 C00E 1.248(10) .
O006 Co02 2.21(5) 4_565
F007 C00S 1.327(16) .
F008 C00R 1.347(12) .
F009 C00R 1.327(12) .
F00A C00S 1.329(13) .
F00B C00S 1.339(12) .
O00C C00F 1.311(11) .
O00C Zn01 1.877(11) .
C00D C00E 1.487(11) .
C00D C00G 1.388(12) .
C00D C00K 1.392(12) .
C00F C00J 1.492(11) .
C00G C00N 1.380(13) .
C00H C00M 1.399(12) .
C00H C00N 1.374(13) .
C00H C00T 1.552(12) .
C00I C00J 1.393(13) .
C00I C00O 1.386(13) .
C00J C00P 1.383(14) .
C00K C00M 1.392(12) .
C00L C00P 1.378(13) .
C00L C00Q 1.419(14) .
C00O C00Q 1.371(14) .
C00Q C00T 1.524(12) .
C00R C00T 1.538(16) .
C00S C00T 1.564(15) .
Zn01 O003 1.989(11) 7_565
Zn01 O003 1.989(11) 4_564
Zn01 O00C 1.877(11) 10_665
Co02 O003 2.24(5) 6_664
Co02 O003 2.24(5) 7_565
Co02 O004 2.092(6) 11
Co02 O006 2.21(5) 4_564
Co02 O006 2.21(5) 8_666
O1 O1 1.05(13) 9
