#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:12:49 +0300 (Sat, 05 Jun 2021) $
#$Revision: 265968 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/23/7242339.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_7242339
loop_
_publ_author_name
'Ying, Jun'
'Zhang, Baoyue'
'Tian, Aixiang'
'Wang, Xiuli'
_publ_section_title
;
 A series of A- and B-type Anderson compounds with Al, Te and Cr as
 centers by tuning different ligands: syntheses, electrochemical,
 photocatalytic and CO2RR properties
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              2572
_journal_page_last               2581
_journal_paper_doi               10.1039/D1CE00185J
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         '0.5(C20 H28 Co4 Cr2 Mo12 N8 O64), 6(H2 O)'
_chemical_formula_sum            'C10 H26 Co2 Cr Mo6 N4 O38'
_chemical_formula_weight         1555.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-12-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-02-21 deposited with the CCDC.	2021-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.1960(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.6306(6)
_cell_length_b                   17.2039(10)
_cell_length_c                   14.0285(8)
_cell_measurement_reflns_used    2504
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.12
_cell_measurement_theta_min      2.42
_cell_volume                     2437.3(2)
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15318
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.379
_diffrn_reflns_theta_min         1.933
_exptl_absorpt_coefficient_mu    2.465
_exptl_absorpt_correction_T_max  0.691
_exptl_absorpt_correction_T_min  0.632
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.120
_exptl_crystal_description       block
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.983
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         4978
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0381
_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)+(0.0430P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0939
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3415
_reflns_number_total             4978
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00185j2.cif
_cod_data_source_block           y_sq_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7242334--7242339.cif.'
_cod_database_code               7242339
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Everything fixed:
 O3W, H3WA, H3WB, O2W, H2WA, H2WB
2.b Free rotating group:
 O1W(H1WA,H1WB)
2.c Rotating group:
 O5W(H5WA,H5WB), O4W(H4WA,H4WB)
2.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C4(H4)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Mo3 Mo 0.81822(5) 0.34019(3) 0.44753(4) 0.02463(14) Uani 1 1 d . . . . .
Mo1 Mo 0.86459(5) 0.67103(3) 0.41684(4) 0.02610(14) Uani 1 1 d . . . . .
Mo2 Mo 0.68345(5) 0.50971(3) 0.35901(4) 0.02659(14) Uani 1 1 d . . . . .
Co1 Co 0.50166(7) 0.25605(5) 0.44428(6) 0.02440(19) Uani 1 1 d . . . . .
Cr1 Cr 1.000000 0.500000 0.500000 0.0199(3) Uani 1 2 d S T P . .
O6 O 1.1060(3) 0.4538(2) 0.6292(3) 0.0221(8) Uani 1 1 d . . . . .
O5 O 0.8281(3) 0.4631(2) 0.5083(3) 0.0213(8) Uani 1 1 d . . . . .
O7 O 0.9505(4) 0.3196(2) 0.5739(3) 0.0266(9) Uani 1 1 d . . . . .
O10 O 1.0115(3) 0.3956(2) 0.4444(3) 0.0224(8) Uani 1 1 d . . . . .
O4 O 0.7210(3) 0.6085(2) 0.4310(3) 0.0277(9) Uani 1 1 d . . . . .
O9 O 0.7428(4) 0.4085(2) 0.3351(3) 0.0300(9) Uani 1 1 d . . . . .
O13 O 0.5989(4) 0.1565(2) 0.4276(3) 0.0334(10) Uani 1 1 d . . . . .
O5W O 0.4097(4) 0.3624(2) 0.4417(3) 0.0366(11) Uani 1 1 d . . . . .
H5WA H 0.328742 0.359889 0.402597 0.055 Uiso 1 1 d GR . . . .
H5WB H 0.445015 0.397137 0.413383 0.055 Uiso 1 1 d GR . . . .
O12 O 0.6808(4) 0.3190(2) 0.4836(3) 0.0314(10) Uani 1 1 d . . . . .
O4W O 0.3192(4) 0.1976(3) 0.4053(3) 0.0425(12) Uani 1 1 d . . . . .
H4WA H 0.274300 0.197090 0.336913 0.064 Uiso 1 1 d GR . . . .
H4WB H 0.257902 0.223339 0.427852 0.064 Uiso 1 1 d GR . . . .
N1 N 0.4964(4) 0.2662(3) 0.2917(3) 0.0245(11) Uani 1 1 d . . . . .
O11 O 0.8393(4) 0.2625(2) 0.3806(3) 0.0390(11) Uani 1 1 d . . . . .
O2 O 0.8009(4) 0.7010(2) 0.2964(3) 0.0399(11) Uani 1 1 d . . . . .
O8 O 0.5473(4) 0.4871(2) 0.3943(3) 0.0390(11) Uani 1 1 d . . . . .
O15 O 0.6837(5) 0.0926(3) 0.3232(3) 0.0462(12) Uani 1 1 d . . . . .
O3 O 0.8460(4) 0.7473(2) 0.4888(3) 0.0400(11) Uani 1 1 d . . . . .
O1 O 0.6253(4) 0.5411(3) 0.2391(3) 0.0436(12) Uani 1 1 d . . . . .
N2 N 0.5130(4) 0.2579(3) 0.0986(3) 0.0270(11) Uani 1 1 d . . . . .
C2 C 0.5574(5) 0.2056(3) 0.2647(4) 0.0253(13) Uani 1 1 d . . . . .
C3 C 0.5651(6) 0.2021(4) 0.1670(4) 0.0301(14) Uani 1 1 d . . . . .
H3 H 0.607419 0.160053 0.148727 0.036 Uiso 1 1 calc R . . . .
C1 C 0.6178(6) 0.1457(3) 0.3426(4) 0.0279(14) Uani 1 1 d . . . . .
C5 C 0.4460(6) 0.3209(3) 0.2258(4) 0.0289(14) Uani 1 1 d . . . . .
H5 H 0.402436 0.362569 0.243795 0.035 Uiso 1 1 calc R . . . .
C4 C 0.4565(6) 0.3177(3) 0.1293(4) 0.0315(14) Uani 1 1 d . . . . .
H4 H 0.422936 0.358493 0.085186 0.038 Uiso 1 1 calc R . . . .
O1W O 0.7495(6) 0.4847(4) 0.6699(5) 0.0770(18) Uani 1 1 d . . . . .
H1WA H 0.778604 0.453525 0.718658 0.115 Uiso 1 1 d G . . . .
H1WB H 0.793130 0.479084 0.628883 0.115 Uiso 1 1 d G . . . .
O3W O 1.059560 0.475300 0.802270 0.104 Uani 1 1 d . . . . .
H3WA H 1.039860 0.463240 0.749860 0.157 Uiso 1 1 d . . . . .
H3WB H 0.992000 0.505870 0.797710 0.157 Uiso 1 1 d . . . . .
O2W O 1.095630 0.365000 0.288140 0.091 Uani 1 1 d . . . . .
H2WA H 1.124380 0.393430 0.241410 0.137 Uiso 1 1 d . . . . .
H2WB H 1.031090 0.348200 0.314430 0.137 Uiso 1 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 0.0033 0.0016 '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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
O5 Mo3 O10 71.43(12) . . ?
O7 Mo3 O5 83.70(14) . . ?
O7 Mo3 O10 71.95(14) . . ?
O7 Mo3 O9 149.84(16) . . ?
O9 Mo3 O5 72.44(14) . . ?
O9 Mo3 O10 82.92(14) . . ?
O12 Mo3 O5 91.78(15) . . ?
O12 Mo3 O7 97.66(17) . . ?
O12 Mo3 O10 160.82(16) . . ?
O12 Mo3 O9 101.20(17) . . ?
O11 Mo3 O5 161.39(16) . . ?
O11 Mo3 O7 100.46(19) . . ?
O11 Mo3 O10 92.46(16) . . ?
O11 Mo3 O9 96.94(19) . . ?
O11 Mo3 O12 105.49(19) . . ?
O7 Mo1 O6 82.63(14) 3_766 3_766 ?
O7 Mo1 O10 71.47(13) 3_766 3_766 ?
O10 Mo1 O6 71.18(12) 3_766 3_766 ?
O4 Mo1 O6 71.80(14) . 3_766 ?
O4 Mo1 O7 149.26(15) . 3_766 ?
O4 Mo1 O10 84.06(14) . 3_766 ?
O2 Mo1 O6 92.94(17) . 3_766 ?
O2 Mo1 O7 97.05(17) . 3_766 ?
O2 Mo1 O10 161.15(17) . 3_766 ?
O2 Mo1 O4 100.95(18) . . ?
O2 Mo1 O3 105.8(2) . . ?
O3 Mo1 O6 159.99(17) . 3_766 ?
O3 Mo1 O7 101.51(18) . 3_766 ?
O3 Mo1 O10 91.39(18) . 3_766 ?
O3 Mo1 O4 97.31(18) . . ?
O6 Mo2 O5 70.78(12) 3_766 . ?
O4 Mo2 O6 71.67(13) . 3_766 ?
O4 Mo2 O5 82.14(14) . . ?
O9 Mo2 O6 83.91(14) . 3_766 ?
O9 Mo2 O5 71.47(14) . . ?
O9 Mo2 O4 148.82(16) . . ?
O8 Mo2 O6 159.99(17) . 3_766 ?
O8 Mo2 O5 92.43(17) . . ?
O8 Mo2 O4 95.88(17) . . ?
O8 Mo2 O9 101.42(18) . . ?
O1 Mo2 O6 91.72(17) . 3_766 ?
O1 Mo2 O5 160.51(16) . . ?
O1 Mo2 O4 100.89(19) . . ?
O1 Mo2 O9 98.89(19) . . ?
O1 Mo2 O8 106.3(2) . . ?
O13 Co1 O5W 171.24(15) . . ?
O13 Co1 O12 90.71(16) . . ?
O13 Co1 O4W 91.60(17) . . ?
O13 Co1 N1 79.04(16) . . ?
O13 Co1 N2 98.63(17) . 4_566 ?
O5W Co1 O12 86.22(16) . . ?
O5W Co1 O4W 91.47(17) . . ?
O5W Co1 N1 92.63(17) . . ?
O5W Co1 N2 89.68(17) . 4_566 ?
O12 Co1 N1 87.65(16) . . ?
O12 Co1 N2 91.84(16) . 4_566 ?
O4W Co1 O12 177.69(17) . . ?
O4W Co1 N1 92.61(16) . . ?
O4W Co1 N2 88.00(17) . 4_566 ?
N1 Co1 N2 177.60(18) . 4_566 ?
O6 Cr1 O6 180.00(19) . 3_766 ?
O5 Cr1 O6 84.83(14) 3_766 . ?
O5 Cr1 O6 84.83(14) . 3_766 ?
O5 Cr1 O6 95.17(14) 3_766 3_766 ?
O5 Cr1 O6 95.17(14) . . ?
O5 Cr1 O5 180.0 3_766 . ?
O5 Cr1 O10 95.53(14) 3_766 . ?
O5 Cr1 O10 84.47(14) 3_766 3_766 ?
O5 Cr1 O10 95.53(14) . 3_766 ?
O5 Cr1 O10 84.47(14) . . ?
O10 Cr1 O6 84.76(15) 3_766 3_766 ?
O10 Cr1 O6 95.24(15) . 3_766 ?
O10 Cr1 O6 84.76(15) . . ?
O10 Cr1 O6 95.24(15) 3_766 . ?
O10 Cr1 O10 180.0 3_766 . ?
Mo2 O6 Mo1 93.52(12) 3_766 3_766 ?
Cr1 O6 Mo1 101.96(15) . 3_766 ?
Cr1 O6 Mo2 102.81(14) . 3_766 ?
Mo3 O5 Mo2 92.48(13) . . ?
Cr1 O5 Mo3 102.28(14) . . ?
Cr1 O5 Mo2 101.57(14) . . ?
Mo3 O7 Mo1 118.80(18) . 3_766 ?
Mo3 O10 Mo1 93.26(13) . 3_766 ?
Cr1 O10 Mo3 101.82(14) . . ?
Cr1 O10 Mo1 102.09(15) . 3_766 ?
Mo1 O4 Mo2 118.23(18) . . ?
Mo2 O9 Mo3 119.07(19) . . ?
C1 O13 Co1 117.3(4) . . ?
Co1 O5W H5WA 109.8 . . ?
Co1 O5W H5WB 110.4 . . ?
H5WA O5W H5WB 103.4 . . ?
Mo3 O12 Co1 144.0(2) . . ?
Co1 O4W H4WA 114.0 . . ?
Co1 O4W H4WB 112.0 . . ?
H4WA O4W H4WB 99.7 . . ?
C2 N1 Co1 110.9(4) . . ?
C5 N1 Co1 130.1(4) . . ?
C5 N1 C2 119.0(5) . . ?
C3 N2 Co1 121.4(4) . 4_565 ?
C4 N2 Co1 121.7(4) . 4_565 ?
C4 N2 C3 116.5(5) . . ?
N1 C2 C3 119.4(5) . . ?
N1 C2 C1 117.6(5) . . ?
C3 C2 C1 123.0(5) . . ?
N2 C3 C2 122.1(5) . . ?
N2 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
O13 C1 C2 115.1(5) . . ?
O15 C1 O13 125.3(6) . . ?
O15 C1 C2 119.6(5) . . ?
N1 C5 H5 119.4 . . ?
N1 C5 C4 121.2(5) . . ?
C4 C5 H5 119.4 . . ?
N2 C4 C5 121.8(6) . . ?
N2 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
H1WA O1W H1WB 109.5 . . ?
H3WA O3W H3WB 97.3 . . ?
H2WA O2W H2WB 152.3 . . ?
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
Mo3 O5 2.270(4) . ?
Mo3 O7 1.921(4) . ?
Mo3 O10 2.278(3) . ?
Mo3 O9 1.929(4) . ?
Mo3 O12 1.728(4) . ?
Mo3 O11 1.689(4) . ?
Mo1 O6 2.292(4) 3_766 ?
Mo1 O7 1.936(4) 3_766 ?
Mo1 O10 2.288(4) 3_766 ?
Mo1 O4 1.928(4) . ?
Mo1 O2 1.692(4) . ?
Mo1 O3 1.703(4) . ?
Mo2 O6 2.280(3) 3_766 ?
Mo2 O5 2.320(4) . ?
Mo2 O4 1.953(4) . ?
Mo2 O9 1.917(4) . ?
Mo2 O8 1.714(4) . ?
Mo2 O1 1.689(4) . ?
Co1 O13 2.050(4) . ?
Co1 O5W 2.069(4) . ?
Co1 O12 2.109(4) . ?
Co1 O4W 2.101(4) . ?
Co1 N1 2.130(4) . ?
Co1 N2 2.143(4) 4_566 ?
Cr1 O6 1.978(3) 3_766 ?
Cr1 O6 1.977(3) . ?
Cr1 O5 1.972(3) 3_766 ?
Cr1 O5 1.972(3) . ?
Cr1 O10 1.977(4) 3_766 ?
Cr1 O10 1.977(4) . ?
O13 C1 1.284(6) . ?
O5W H5WA 0.8650 . ?
O5W H5WB 0.8661 . ?
O4W H4WA 0.9290 . ?
O4W H4WB 0.9212 . ?
N1 C2 1.344(7) . ?
N1 C5 1.310(7) . ?
O15 C1 1.232(7) . ?
N2 C3 1.348(7) . ?
N2 C4 1.329(7) . ?
C2 C3 1.399(7) . ?
C2 C1 1.493(8) . ?
C3 H3 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.394(8) . ?
C4 H4 0.9300 . ?
O1W H1WA 0.8487 . ?
O1W H1WB 0.8499 . ?
O3W H3WA 0.7289 . ?
O3W H3WB 0.8762 . ?
O2W H2WA 0.9421 . ?
O2W H2WB 0.9210 . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.004 0.500 0.000 238 79 ' '
2 0.001 1.000 0.500 239 79 ' '
3 0.021 0.679 0.222 7 4 ' '
4 0.021 0.821 0.722 7 4 ' '
5 0.979 0.179 0.278 7 4 ' '
6 0.979 0.321 0.778 7 4 ' '
