#------------------------------------------------------------------------------
#$Date: 2016-10-11 09:30:21 +0300 (Tue, 11 Oct 2016) $
#$Revision: 187258 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/67/7226778.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_7226778
loop_
_publ_author_name
'Luo, Hai Qiang'
'Zhang, Pan'
'Yang, Yong Xi'
'Gong, Yun'
'Lin, Jianhua'
_publ_section_title
;
 Two Polymolybdate-Based Complexes and Their Graphene Composites with
 Visible-Light Photo-Responses
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA19805H
_journal_year                    2016
_chemical_formula_sum            'C18 H18 Mo4 N14 O13'
_chemical_formula_weight         1022.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-11-01 deposited with the CCDC.
2016-10-10 downloaded from the CCDC.
;
_cell_angle_alpha                107.73(2)
_cell_angle_beta                 91.705(14)
_cell_angle_gamma                101.866(17)
_cell_formula_units_Z            2
_cell_length_a                   7.9900(12)
_cell_length_b                   12.086(3)
_cell_length_c                   16.780(3)
_cell_measurement_reflns_used    590
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      60.2390
_cell_measurement_theta_min      3.9520
_cell_volume                     1503.0(6)
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford XCalibur Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.1003
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1022
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.78
_exptl_absorpt_coefficient_mu    14.158
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.09310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         524
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0749
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.3000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2345
_refine_ls_wR_factor_ref         0.2607
_reflns_number_gt                382
_reflns_number_total             524
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra19805h2.cif
_cod_data_source_block           140123b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_cell_volume        1503.0(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7226778
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mo1 Mo 0.534(4) 0.750(3) 0.447(2) 0.057(15) Uani 1 1 d .
Mo2 Mo 0.908(4) 0.674(3) 0.4235(17) 0.059(14) Uani 1 1 d .
Mo3 Mo 0.264(3) 0.650(4) 0.5716(17) 0.061(14) Uani 1 1 d .
Mo4 Mo 0.670(3) 0.591(3) 0.5709(18) 0.057(15) Uani 1 1 d .
C1 C 0.65(3) 0.45(2) 1.19(2) 0.07(5) Uani 1 1 d .
H1 H 0.7222 0.5096 1.2312 0.086 Uiso 1 1 calc R
N2 N 0.53(4) 0.36(3) 1.206(18) 0.08(10) Uani 1 1 d .
N5 N 0.52(4) 0.33(3) 0.91(3) 0.07(9) Uani 1 1 d .
N4 N 0.44(3) 0.25(3) 0.840(19) 0.06(10) Uani 1 1 d .
H4 H 0.4503 0.2545 0.7901 0.075 Uiso 1 1 calc R
N6 N 0.33(3) 0.18(3) 0.95(2) 0.08(7) Uani 1 1 d .
H6A H 0.2751 0.1369 0.9733 0.093 Uiso 1 1 calc R
C7 C 0.10(3) -0.01(2) 0.64(2) 0.07(5) Uani 1 1 d .
H7 H 0.0976 0.0011 0.5892 0.086 Uiso 1 1 calc R
N8 N 1.11(5) 0.43(3) 1.221(18) 0.07(13) Uani 1 1 d .
C10 C 1.24(4) 0.52(3) 1.20(3) 0.07(5) Uani 1 1 d .
H10 H 1.3205 0.5744 1.2446 0.086 Uiso 1 1 calc R
N13 N 1.11(3) 0.39(3) 0.93(3) 0.07(12) Uani 1 1 d .
N12 N 1.02(4) 0.32(3) 0.85(2) 0.07(10) Uani 1 1 d .
H12 H 1.0424 0.3241 0.8051 0.080 Uiso 1 1 calc R
N11 N 0.91(4) 0.25(3) 0.96(3) 0.06(6) Uani 1 1 d .
H11 H 0.8363 0.2133 0.9831 0.071 Uiso 1 1 calc R
C17 C 0.67(3) 0.04(2) 0.656(18) 0.06(6) Uani 1 1 d .
H17 H 0.6693 0.0437 0.6007 0.077 Uiso 1 1 calc R
O1 O 0.744(17) 0.725(14) 0.537(8) 0.05(5) Uani 1 1 d .
O2 O 0.43(2) 0.58(2) 0.471(10) 0.06(4) Uani 1 1 d .
O3 O 0.68(2) 0.672(9) 0.374(7) 0.05(4) Uani 1 1 d .
O4 O 0.42(2) 0.789(14) 0.556(9) 0.05(4) Uani 1 1 d .
O5 O 0.362(19) 0.728(8) 0.378(8) 0.05(5) Uani 1 1 d .
O6 O 0.623(13) 0.895(17) 0.468(6) 0.05(6) Uani 1 1 d .
O7 O 0.779(15) 0.52(2) 0.454(9) 0.05(5) Uani 1 1 d .
O8 O 1.08(3) 0.665(7) 0.503(11) 0.06(5) Uani 1 1 d .
O9 O 1.006(13) 0.826(14) 0.446(6) 0.05(5) Uani 1 1 d .
O10 O 0.969(12) 0.589(12) 0.334(10) 0.07(6) Uani 1 1 d .
O11 O 0.511(18) 0.641(7) 0.645(8) 0.05(5) Uani 1 1 d .
O12 O 0.220(12) 0.702(9) 0.673(9) 0.05(5) Uani 1 1 d .
O13 O 0.84(2) 0.592(8) 0.640(10) 0.06(6) Uani 1 1 d .
N3 N 0.45(3) 0.28(2) 1.13(3) 0.06(8) Uani 1 1 d .
C2 C 0.52(5) 0.32(4) 1.06(3) 0.07(5) Uani 1 1 d .
N1 N 0.63(2) 0.44(2) 1.10(3) 0.07(8) Uani 1 1 d .
H1A H 0.6831 0.4876 1.0798 0.080 Uiso 1 1 calc R
C3 C 0.45(6) 0.29(5) 0.98(3) 0.07(5) Uani 1 1 d .
C4 C 0.33(5) 0.16(3) 0.86(3) 0.07(5) Uani 1 1 d .
C6 C 0.21(4) 0.08(3) 0.710(17) 0.07(5) Uani 1 1 d .
H6 H 0.2789 0.1413 0.7012 0.086 Uiso 1 1 calc R
C5 C 0.21(4) 0.06(3) 0.79(3) 0.07(5) Uani 1 1 d .
C9 C 0.10(3) -0.03(2) 0.80(2) 0.07(5) Uani 1 1 d .
H9 H 0.1033 -0.0405 0.8569 0.086 Uiso 1 1 calc R
C8 C 0.00(3) -0.11(2) 0.737(15) 0.07(5) Uani 1 1 d .
H8 H -0.0756 -0.1800 0.7456 0.086 Uiso 1 1 calc R
N7 N -0.006(19) -0.104(17) 0.659(13) 0.06(7) Uani 1 1 d .
H7A H -0.0733 -0.1580 0.6184 0.071 Uiso 1 1 calc R
N10 N 1.22(4) 0.50(2) 1.12(3) 0.07(8) Uani 1 1 d .
H10A H 1.2886 0.5411 1.0889 0.081 Uiso 1 1 calc R
C11 C 1.08(7) 0.41(5) 1.09(3) 0.07(5) Uani 1 1 d .
N9 N 1.02(3) 0.36(2) 1.15(3) 0.07(8) Uani 1 1 d .
C12 C 1.06(7) 0.34(5) 0.99(3) 0.06(6) Uani 1 1 d .
C13 C 0.90(6) 0.23(4) 0.87(3) 0.06(6) Uani 1 1 d .
C18 C 0.78(4) 0.13(3) 0.721(17) 0.06(6) Uani 1 1 d .
H18 H 0.8448 0.1899 0.7067 0.077 Uiso 1 1 calc R
C14 C 0.79(3) 0.14(3) 0.80(3) 0.06(6) Uani 1 1 d .
C15 C 0.69(2) 0.041(17) 0.82(2) 0.06(6) Uani 1 1 d .
H15 H 0.6922 0.0406 0.8797 0.077 Uiso 1 1 calc R
C16 C 0.58(3) -0.05(2) 0.763(13) 0.06(6) Uani 1 1 d .
H16 H 0.5077 -0.1134 0.7760 0.077 Uiso 1 1 calc R
N14 N 0.574(18) -0.049(16) 0.682(15) 0.06(7) Uani 1 1 d .
H14 H 0.5071 -0.1073 0.6439 0.075 Uiso 1 1 calc R
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'
Mo Mo -0.0483 2.7339 '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
O6 Mo1 O5 102(5) . .
O6 Mo1 O3 104(4) . .
O5 Mo1 O3 100(6) . .
O6 Mo1 O4 90(8) . .
O5 Mo1 O4 100(5) . .
O3 Mo1 O4 153(4) . .
O6 Mo1 O2 159(7) . .
O5 Mo1 O2 92(5) . .
O3 Mo1 O2 89(5) . .
O4 Mo1 O2 73(6) . .
O6 Mo1 O1 93(6) . .
O5 Mo1 O1 165(6) . .
O3 Mo1 O1 76(5) . .
O4 Mo1 O1 80(4) . .
O2 Mo1 O1 73(5) . .
O10 Mo2 O9 112(6) . .
O10 Mo2 O8 99(5) . .
O9 Mo2 O8 88(4) . .
O10 Mo2 O3 96(6) . .
O9 Mo2 O3 100(4) . .
O8 Mo2 O3 160(4) . .
O10 Mo2 O7 92(7) . .
O9 Mo2 O7 155(6) . .
O8 Mo2 O7 80(4) . .
O3 Mo2 O7 85(4) . .
O10 Mo2 O1 158(6) . .
O9 Mo2 O1 89(6) . .
O8 Mo2 O1 87(4) . .
O3 Mo2 O1 74(5) . .
O7 Mo2 O1 68(6) . .
O12 Mo3 O8 107(5) . 1_455
O12 Mo3 O7 105(6) . 2_666
O8 Mo3 O7 101(4) 1_455 2_666
O12 Mo3 O4 103(7) . .
O8 Mo3 O4 93(4) 1_455 .
O7 Mo3 O4 143(6) 2_666 .
O12 Mo3 O2 154(4) . .
O8 Mo3 O2 99(5) 1_455 .
O7 Mo3 O2 73(9) 2_666 .
O4 Mo3 O2 71(8) . .
O12 Mo3 O11 78(5) . .
O8 Mo3 O11 173(5) 1_455 .
O7 Mo3 O11 82(3) 2_666 .
O4 Mo3 O11 81(4) . .
O2 Mo3 O11 76(6) . .
O13 Mo4 O11 102(5) . .
O13 Mo4 O1 105(5) . .
O11 Mo4 O1 101(5) . .
O13 Mo4 O2 99(5) . 2_666
O11 Mo4 O2 100(5) . 2_666
O1 Mo4 O2 144(6) . 2_666
O13 Mo4 O7 97(4) . .
O11 Mo4 O7 160(4) . .
O1 Mo4 O7 77(8) . .
O2 Mo4 O7 73(8) 2_666 .
O13 Mo4 O2 178(6) . .
O11 Mo4 O2 79(5) . .
O1 Mo4 O2 76(7) . .
O2 Mo4 O2 79(8) 2_666 .
O7 Mo4 O2 81(4) . .
N2 C1 N1 111(10) . .
N2 C1 H1 124.4 . .
N1 C1 H1 124.4 . .
C3 N5 N4 106(10) . .
N5 N4 C4 107(10) . .
N5 N4 H4 126.4 . .
C4 N4 H4 126.4 . .
C4 N6 C3 101(10) . .
C4 N6 H6A 129.4 . .
C3 N6 H6A 129.4 . .
C6 C7 N7 117(10) . .
C6 C7 H7 121.6 . .
N7 C7 H7 121.6 . .
N8 C10 N10 109(10) . .
N8 C10 H10 125.4 . .
N10 C10 H10 125.4 . .
C12 N13 N12 110(10) . .
N13 N12 C13 105(10) . .
N13 N12 H12 127.6 . .
C13 N12 H12 127.5 . .
C13 N11 H11 126.9 . .
C12 N11 H11 126.8 . .
C18 C17 N14 112(10) . .
C18 C17 H17 124.0 . .
N14 C17 H17 124.0 . .
Mo4 O1 Mo1 112(6) . .
Mo4 O1 Mo2 108(6) . .
Mo1 O1 Mo2 89(6) . .
Mo4 O2 Mo1 151(8) 2_666 .
Mo4 O2 Mo3 102(9) 2_666 .
Mo1 O2 Mo3 98(8) . .
Mo4 O2 Mo4 101(8) 2_666 .
Mo1 O2 Mo4 98(8) . .
Mo3 O2 Mo4 94(6) . .
Mo1 O3 Mo2 117(6) . .
Mo3 O4 Mo1 113(7) . .
Mo3 O7 Mo2 147(9) 2_666 .
Mo3 O7 Mo4 108(9) 2_666 .
Mo2 O7 Mo4 105(10) . .
Mo3 O8 Mo2 175(5) 1_655 .
Mo4 O11 Mo3 111(6) . .
C2 N3 N2 110(10) . .
N3 C2 N1 107(10) . .
N3 C2 C3 128(10) . .
N1 C2 C3 117(10) . .
C1 N1 C2 104(10) . .
C1 N1 H1A 128.0 . .
C2 N1 H1A 128.0 . .
N5 C3 N6 113(10) . .
N5 C3 C2 128(10) . .
C5 C6 H6 119.3 . .
C7 C6 H6 119.3 . .
C6 C5 C9 121(10) . .
C8 C9 H9 121.2 . .
C5 C9 H9 121.2 . .
N7 C8 C9 122(10) . .
N7 C8 H8 119.0 . .
C9 C8 H8 119.0 . .
C8 N7 C7 121(10) . .
C8 N7 H7A 119.4 . .
C7 N7 H7A 119.4 . .
C11 N10 H10A 128.6 . .
C10 N10 H10A 128.6 . .
N10 C11 N9 113(10) . .
N10 C11 C12 118(10) . .
N9 C11 C12 124(10) . .
C11 N9 N8 104(10) . .
N13 C12 C11 127(10) . .
N11 C13 N12 111(10) . .
N11 C13 C14 132(10) . .
N12 C13 C14 117(10) . .
C14 C18 H18 114.9 . .
C17 C18 H18 114.9 . .
C18 C14 C15 114(10) . .
C18 C14 C13 131(10) . .
C15 C14 C13 115(10) . .
C16 C15 H15 119.8 . .
C14 C15 H15 119.8 . .
N14 C16 C15 119(10) . .
N14 C16 H16 120.7 . .
C15 C16 H16 120.7 . .
C16 N14 C17 125(10) . .
C16 N14 H14 117.7 . .
C17 N14 H14 117.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O6 1.67(17) .
Mo1 O5 1.70(15) .
Mo1 O3 1.90(16) .
Mo1 O4 2.02(17) .
Mo1 O2 2.2(2) .
Mo1 O1 2.34(14) .
Mo2 O10 1.69(15) .
Mo2 O9 1.75(15) .
Mo2 O8 2.0(3) .
Mo2 O3 1.97(16) .
Mo2 O7 2.2(2) .
Mo2 O1 2.35(14) .
Mo3 O12 1.70(13) .
Mo3 O8 1.9(2) 1_455
Mo3 O7 1.9(2) 2_666
Mo3 O4 2.0(2) .
Mo3 O2 2.25(14) .
Mo3 O11 2.33(14) .
Mo4 O13 1.78(19) .
Mo4 O11 1.86(15) .
Mo4 O1 1.87(18) .
Mo4 O2 2.0(2) 2_666
Mo4 O7 2.18(16) .
Mo4 O2 2.47(15) .
C1 N2 1.4(3) .
C1 N1 1.4(3) .
C1 H1 0.9300 .
N2 N3 1.40(17) .
N5 C3 1.3(3) .
N5 N4 1.38(16) .
N4 C4 1.4(5) .
N4 H4 0.8600 .
N6 C4 1.4(4) .
N6 C3 1.4(3) .
N6 H6A 0.8600 .
C7 C6 1.4(2) .
C7 N7 1.4(2) .
C7 H7 0.9300 .
N8 C10 1.4(3) .
N8 N9 1.4(2) .
C10 N10 1.4(2) .
C10 H10 0.9300 .
N13 C12 1.4(3) .
N13 N12 1.39(19) .
N12 C13 1.4(5) .
N12 H12 0.8600 .
N11 C13 1.3(3) .
N11 C12 1.4(3) .
N11 H11 0.8600 .
C17 C18 1.4(2) .
C17 N14 1.4(2) .
C17 H17 0.9300 .
O2 Mo4 2.0(2) 2_666
O7 Mo3 1.9(2) 2_666
O8 Mo3 1.9(2) 1_655
N3 C2 1.4(4) .
C2 N1 1.4(4) .
C2 C3 1.5(5) .
N1 H1A 0.8600 .
C4 C5 1.5(3) .
C6 C5 1.4(4) .
C6 H6 0.9300 .
C5 C9 1.4(4) .
C9 C8 1.4(2) .
C9 H9 0.9300 .
C8 N7 1.36(18) .
C8 H8 0.9300 .
N7 H7A 0.8600 .
N10 C11 1.4(4) .
N10 H10A 0.8600 .
C11 N9 1.4(5) .
C11 C12 1.5(3) .
C13 C14 1.5(3) .
C18 C14 1.3(4) .
C18 H18 0.9300 .
C14 C15 1.4(4) .
C15 C16 1.39(19) .
C15 H15 0.9300 .
C16 N14 1.4(2) .
C16 H16 0.9300 .
N14 H14 0.8600 .
