#------------------------------------------------------------------------------
#$Date: 2019-11-07 21:37:41 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223563 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/42/7234233.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_7234233
loop_
_publ_author_name
'Pan, Xiang'
'Wang, Xiuli'
'Wang, Xiang'
'Li, Yan'
'Liu, Guocheng'
'Lin, Hongyan'
_publ_section_title
;
 Various types of isopolymolybdate-based metal--organic complexes formed
 in different conditions: synthesis, structures, luminescence,
 electrochemical, and photocatalytic performances
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              6472
_journal_paper_doi               10.1039/C9CE01394F
_journal_volume                  21
_journal_year                    2019
_chemical_formula_sum            'C7 H10 Co Mo3 N3 O15'
_chemical_formula_weight         722.93
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-07-13 deposited with the CCDC.    2019-09-25 downloaded from the CCDC.
;
_cell_angle_alpha                110.184(2)
_cell_angle_beta                 95.022(2)
_cell_angle_gamma                105.308(2)
_cell_formula_units_Z            2
_cell_length_a                   8.0668(11)
_cell_length_b                   10.2716(15)
_cell_length_c                   12.5958(17)
_cell_measurement_reflns_used    3955
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.386
_cell_measurement_theta_min      1.757
_cell_volume                     926.3(2)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'sealed tube'
_diffrn_measurement_method       graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6872
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.386
_diffrn_reflns_theta_min         1.757
_exptl_absorpt_coefficient_mu    2.946
_exptl_crystal_colour            PINK
_exptl_crystal_density_diffrn    2.592
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.263
_refine_diff_density_min         -1.197
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4603
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0335
_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)+(0.0556P)²+4.6248P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1026
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4103
_reflns_number_total             4603
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce01394f2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7234233--7234237.cif.'
_cod_database_code               7234233
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Mo1 Mo 0.44094(5) -0.00864(4) 0.61576(3) 0.01227(10) Uani 1 1 d . .
Co1 Co 0.13426(7) -0.24419(6) 0.71795(5) 0.01049(13) Uani 1 1 d . .
O1 O 0.2775(5) -0.3104(4) 0.8301(3) 0.0267(8) Uani 1 1 d . .
N1 N 0.1837(6) -0.0716(5) 0.8804(4) 0.0202(8) Uani 1 1 d . .
C1 C 0.2250(7) 0.1212(6) 1.0413(5) 0.0269(11) Uani 1 1 d . .
H1A H 0.2239 0.2154 1.0919 0.032 Uiso 1 1 d R U
O1W O 0.4239(11) -0.6535(11) 0.3133(8) 0.111(3) Uani 1 1 d . .
H1WA H 0.3348 -0.6288 0.2982 0.133 Uiso 1 1 d R U
H1WB H 0.4963 -0.6307 0.2725 0.133 Uiso 1 1 d R U
Mo2 Mo 0.15608(5) -0.17426(4) 0.30583(3) 0.01329(10) Uani 1 1 d . .
O2 O 0.3654(4) -0.1343(4) 0.6775(3) 0.0204(7) Uani 1 1 d . .
N2 N 0.1628(6) 0.0588(5) 0.9266(4) 0.0248(9) Uani 1 1 d . .
H2A H 0.1117 0.0995 0.8859 0.030 Uiso 1 1 d R U
C2 C 0.2911(7) 0.0256(6) 1.0725(4) 0.0249(10) Uani 1 1 d . .
H2B H 0.3439 0.0378 1.1481 0.030 Uiso 1 1 d R U
O2W O 0.3820(11) -0.4087(11) 0.4508(9) 0.115(3) Uani 1 1 d . .
H2WA H 0.4008 -0.3216 0.4547 0.138 Uiso 1 1 d R U
H2WB H 0.3017 -0.4260 0.4882 0.138 Uiso 1 1 d R U
Mo3 Mo -0.14327(5) -0.14595(4) 0.51832(3) 0.01321(10) Uani 1 1 d . .
O3 O 0.2903(4) 0.0835(4) 0.6251(3) 0.0183(6) Uani 1 1 d . .
N3 N 0.3712(6) -0.2656(5) 1.0187(3) 0.0222(9) Uani 1 1 d . .
H3A H 0.3786 -0.2046 1.0914 0.027 Uiso 1 1 d R U
C3 C 0.2630(6) -0.0929(5) 0.9687(4) 0.0179(9) Uani 1 1 d . .
O4 O 0.3816(4) -0.1227(4) 0.4588(3) 0.0150(6) Uani 1 1 d . .
C4 C 0.3043(6) -0.2325(5) 0.9345(4) 0.0175(9) Uani 1 1 d . .
O5 O 0.0965(5) -0.3535(4) 0.2866(3) 0.0274(8) Uani 1 1 d . .
C5 C 0.4332(7) -0.3868(5) 1.0057(4) 0.0209(9) Uani 1 1 d . .
O6 O 0.3740(4) -0.1360(4) 0.2548(3) 0.0167(6) Uani 1 1 d . .
C6 C 0.5485(9) -0.3752(6) 1.0993(5) 0.0311(13) Uani 1 1 d . .
H6A H 0.5823 -0.2882 1.1683 0.037 Uiso 1 1 d R U
O7 O 0.0258(5) -0.1713(4) 0.1928(3) 0.0257(8) Uani 1 1 d . .
C7 C 0.6171(8) -0.4866(6) 1.0942(5) 0.0321(13) Uani 1 1 d . .
H7A H 0.7007 -0.4946 1.1756 0.048 Uiso 1 1 d R U
O8 O 0.0397(4) -0.0940(4) 0.4281(3) 0.0161(6) Uani 1 1 d . .
O9 O -0.2557(5) -0.3196(4) 0.4228(3) 0.0260(8) Uani 1 1 d . .
O10 O -0.2995(4) -0.0803(4) 0.6019(3) 0.0181(6) Uani 1 1 d . .
O11 O 0.1452(5) -0.4331(4) 0.5861(3) 0.0301(8) Uani 1 1 d . .
O12 O -0.0981(5) -0.3664(4) 0.7463(4) 0.0336(9) Uani 1 1 d . .
O13 O -0.0092(4) -0.1711(4) 0.6195(3) 0.0230(7) Uani 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'
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'
Co Co 0.3494 0.9721 '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'
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
O3 Mo1 O2 104.90(16) . .
O3 Mo1 O4 99.56(15) . .
O2 Mo1 O4 103.00(15) . .
O3 Mo1 O6 99.37(15) . 2_656
O2 Mo1 O6 98.46(15) . 2_656
O4 Mo1 O6 146.52(14) . 2_656
O3 Mo1 O4 95.50(14) . 2_656
O2 Mo1 O4 159.31(14) . 2_656
O4 Mo1 O4 76.52(14) . 2_656
O6 Mo1 O4 74.39(13) 2_656 2_656
O3 Mo1 O10 165.17(15) . 1_655
O2 Mo1 O10 88.59(14) . 1_655
O4 Mo1 O10 83.00(12) . 1_655
O6 Mo1 O10 72.07(13) 2_656 1_655
O4 Mo1 O10 70.76(12) 2_656 1_655
O3 Mo1 Mo2 118.54(12) . 2_656
O2 Mo1 Mo2 116.66(11) . 2_656
O4 Mo1 Mo2 111.81(10) . 2_656
O6 Mo1 Mo2 34.75(9) 2_656 2_656
O4 Mo1 Mo2 47.69(8) 2_656 2_656
O10 Mo1 Mo2 47.97(9) 1_655 2_656
O3 Mo1 Mo1 99.36(11) . 2_656
O2 Mo1 Mo1 140.85(12) . 2_656
O4 Mo1 Mo1 42.08(10) . 2_656
O6 Mo1 Mo1 107.43(10) 2_656 2_656
O4 Mo1 Mo1 34.44(8) 2_656 2_656
O10 Mo1 Mo1 72.67(8) 1_655 2_656
Mo2 Mo1 Mo1 75.654(16) 2_656 2_656
O13 Co1 O11 98.83(15) . .
O13 Co1 O12 90.33(15) . .
O11 Co1 O12 90.12(17) . .
O13 Co1 O2 89.21(13) . .
O11 Co1 O2 85.74(15) . .
O12 Co1 O2 175.72(16) . .
O13 Co1 N1 99.56(15) . .
O11 Co1 N1 161.30(15) . .
O12 Co1 N1 93.10(17) . .
O2 Co1 N1 91.17(16) . .
O13 Co1 O1 176.01(14) . .
O11 Co1 O1 84.94(15) . .
O12 Co1 O1 88.34(17) . .
O2 Co1 O1 92.39(15) . .
N1 Co1 O1 76.76(14) . .
C4 O1 Co1 114.8(3) . .
N2 N1 C3 105.4(4) . .
N2 N1 Co1 139.9(3) . .
C3 N1 Co1 114.7(3) . .
N2 C1 C2 107.6(5) . .
O5 Mo2 O7 103.89(19) . .
O5 Mo2 O6 105.58(17) . .
O7 Mo2 O6 98.21(16) . .
O5 Mo2 O8 102.33(16) . .
O7 Mo2 O8 99.30(16) . .
O6 Mo2 O8 142.20(14) . .
O5 Mo2 O4 89.67(15) . .
O7 Mo2 O4 165.13(16) . .
O6 Mo2 O4 71.85(12) . .
O8 Mo2 O4 83.42(12) . .
O5 Mo2 O10 158.09(15) . 2_556
O7 Mo2 O10 97.86(16) . 2_556
O6 Mo2 O10 73.47(12) . 2_556
O8 Mo2 O10 71.13(12) . 2_556
O4 Mo2 O10 69.04(11) . 2_556
O5 Mo2 Mo1 118.31(13) . 2_656
O7 Mo2 Mo1 121.99(13) . 2_656
O6 Mo2 Mo1 35.61(9) . 2_656
O8 Mo2 Mo1 107.75(10) . 2_656
O4 Mo2 Mo1 44.06(8) . 2_656
O10 Mo2 Mo1 48.81(8) 2_556 2_656
Mo1 O2 Co1 141.26(19) . .
N1 N2 C1 111.9(4) . .
C1 C2 C3 103.9(4) . .
O9 Mo3 O13 103.95(18) . .
O9 Mo3 O10 106.33(17) . .
O13 Mo3 O10 101.60(16) . .
O9 Mo3 O8 98.58(16) . .
O13 Mo3 O8 97.16(15) . .
O10 Mo3 O8 143.90(15) . .
O9 Mo3 O8 154.04(16) . 2_556
O13 Mo3 O8 100.56(15) . 2_556
O10 Mo3 O8 76.62(14) . 2_556
O8 Mo3 O8 69.75(14) . 2_556
O9 Mo3 O3 81.89(15) . 2_556
O13 Mo3 O3 171.06(15) . 2_556
O10 Mo3 O3 82.93(13) . 2_556
O8 Mo3 O3 75.07(12) . 2_556
O8 Mo3 O3 72.79(12) 2_556 2_556
Mo1 O3 Mo3 130.74(17) . 2_556
C4 N3 C5 126.8(4) . .
N1 C3 C2 111.1(4) . .
N1 C3 C4 114.1(4) . .
C2 C3 C4 134.7(4) . .
Mo1 O4 Mo1 103.48(14) . 2_656
Mo1 O4 Mo2 136.18(16) . .
Mo1 O4 Mo2 88.24(11) 2_656 .
O1 C4 N3 123.9(4) . .
O1 C4 C3 118.9(4) . .
N3 C4 C3 117.3(4) . .
C6 C5 C7 119.7(5) . 2_647
C6 C5 N3 116.8(4) . .
C7 C5 N3 123.5(4) 2_647 .
Mo2 O6 Mo1 109.63(15) . 2_656
C7 C6 C5 120.9(5) . .
C6 C7 C5 119.4(5) . 2_647
Mo2 O8 Mo3 143.95(18) . .
Mo2 O8 Mo3 105.73(14) . 2_556
Mo3 O8 Mo3 110.25(14) . 2_556
Mo3 O10 Mo2 103.29(15) . 2_556
Mo3 O10 Mo1 151.23(17) . 1_455
Mo2 O10 Mo1 83.22(11) 2_556 1_455
Mo3 O13 Co1 168.6(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O3 1.715(3) .
Mo1 O2 1.734(3) .
Mo1 O4 1.857(3) .
Mo1 O6 1.956(3) 2_656
Mo1 O4 2.201(3) 2_656
Mo1 O10 2.397(3) 1_655
Mo1 Mo2 3.1631(6) 2_656
Mo1 Mo1 3.1934(8) 2_656
Co1 O13 2.071(3) .
Co1 O11 2.103(4) .
Co1 O12 2.098(4) .
Co1 O2 2.112(3) .
Co1 N1 2.114(4) .
Co1 O1 2.141(3) .
O1 C4 1.244(6) .
N1 N2 1.327(6) .
N1 C3 1.345(6) .
C1 N2 1.347(7) .
C1 C2 1.381(7) .
Mo2 O5 1.698(4) .
Mo2 O7 1.707(3) .
Mo2 O6 1.914(3) .
Mo2 O8 1.928(3) .
Mo2 O4 2.340(3) .
Mo2 O10 2.366(4) 2_556
Mo2 Mo1 3.1631(6) 2_656
C2 C3 1.395(7) .
Mo3 O9 1.711(4) .
Mo3 O13 1.731(3) .
Mo3 O10 1.828(3) .
Mo3 O8 2.012(3) .
Mo3 O8 2.212(3) 2_556
Mo3 O3 2.431(3) 2_556
O3 Mo3 2.431(3) 2_556
N3 C4 1.334(6) .
N3 C5 1.424(6) .
C3 C4 1.485(6) .
O4 Mo1 2.201(3) 2_656
C5 C6 1.387(7) .
C5 C7 1.394(7) 2_647
O6 Mo1 1.956(3) 2_656
C6 C7 1.382(7) .
C7 C5 1.394(7) 2_647
O8 Mo3 2.212(3) 2_556
O10 Mo2 2.366(4) 2_556
O10 Mo1 2.397(3) 1_455
