#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/50/7035044.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_7035044
loop_
_publ_author_name
'Dui, Xue-Jing'
'Yang, Wen-Bin'
'Wu, Xiao-Yuan'
'Kuang, Xiaofei'
'Liao, Jian-Zhen'
'Yu, Rongmin'
'Lu, Can-Zhong'
_publ_section_title
;
 Two novel POM-based inorganic-organic hybrid compounds: synthesis,
 structures, magnetic properties, photodegradation and selective
 absorption of organic dyes.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9496
_journal_page_last               9505
_journal_paper_doi               10.1039/c5dt01042j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C12 H8 Cu Mo3 N4 O11'
_chemical_formula_sum            'C12 H8 Cu Mo3 N4 O11'
_chemical_formula_weight         735.58
_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
;
2015-04-09 deposited with the CCDC.
2015-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                109.205(6)
_cell_angle_beta                 93.720(4)
_cell_angle_gamma                109.834(5)
_cell_formula_units_Z            2
_cell_length_a                   8.2951(4)
_cell_length_b                   9.1416(6)
_cell_length_c                   13.2695(7)
_cell_measurement_reflns_used    3244
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      76.3771
_cell_measurement_theta_min      3.5960
_cell_volume                     876.05(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3503
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7287
_diffrn_reflns_theta_full        76.56
_diffrn_reflns_theta_max         76.56
_diffrn_reflns_theta_min         3.60
_exptl_absorpt_coefficient_mu    19.266
_exptl_absorpt_correction_T_max  0.2489
_exptl_absorpt_correction_T_min  0.1602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.789
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platy
_exptl_crystal_F_000             702
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.880
_refine_diff_density_min         -0.958
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3632
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0315
_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)+(0.0449P)²+0.2709P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0849
_reflns_number_gt                3072
_reflns_number_total             3632
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01042j2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7035043--7035044.cif.'
_cod_original_cell_volume        876.04(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7035044
#BEGIN Tags that were not found in dictionaries:
_diffrn_reflns_av_unetl/neti     0.0465
#END Tags that were not found in dictionaries
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 0.54683(5) 0.77134(5) 0.61217(3) 0.01539(11) Uani 1 1 d .
Mo2 Mo 0.59273(5) 0.90282(5) 0.19993(3) 0.01332(10) Uani 1 1 d .
Mo3 Mo 0.45320(5) 0.16525(5) 0.05536(3) 0.01321(11) Uani 1 1 d .
Cu1 Cu 0.54486(9) 0.58354(10) 0.31688(6) 0.01463(16) Uani 1 1 d .
O1 O 0.0232(4) 0.3095(5) -0.0468(3) 0.0189(8) Uani 1 1 d .
O2 O 0.5247(5) 0.7475(5) 0.2546(3) 0.0203(8) Uani 1 1 d .
O3 O 0.8106(5) 0.9913(5) 0.2438(4) 0.0268(9) Uani 1 1 d .
O4 O 0.4672(6) 0.9278(5) 0.6979(3) 0.0260(9) Uani 1 1 d .
O5 O 0.5220(6) 0.7664(5) 0.4802(3) 0.0273(9) Uani 1 1 d .
O6 O 0.7648(6) 0.8322(6) 0.6595(4) 0.0355(11) Uani 1 1 d .
O7 O 0.5692(5) 0.4333(5) 0.3908(3) 0.0194(8) Uani 1 1 d .
O8 O 0.5759(5) 0.7515(5) 0.0571(3) 0.0175(7) Uani 1 1 d .
O9 O 0.5580(4) 1.0278(5) 0.0966(3) 0.0149(7) Uani 1 1 d .
O10 O 0.2469(5) 0.0891(5) 0.0749(3) 0.0252(9) Uani 1 1 d .
O11 O 0.5515(5) 0.3561(5) 0.1620(3) 0.0219(8) Uani 1 1 d .
N1 N 0.2830(5) 0.4732(5) 0.2752(4) 0.0160(8) Uani 1 1 d .
N2 N -0.2372(5) 0.2545(6) -0.0037(4) 0.0162(8) Uani 1 1 d .
N3 N -0.2572(5) 0.2220(6) -0.1160(4) 0.0167(9) Uani 1 1 d .
N4 N 0.1948(5) 0.3119(5) -0.3314(4) 0.0154(8) Uani 1 1 d .
C1 C 0.1878(6) 0.4558(7) 0.3523(4) 0.0175(10) Uani 1 1 d .
H1A H 0.2462 0.4908 0.4235 0.021 Uiso 1 1 calc R
C2 C 0.0083(7) 0.3884(7) 0.3300(5) 0.0215(11) Uani 1 1 d .
H2A H -0.0532 0.3777 0.3851 0.026 Uiso 1 1 calc R
C3 C -0.0798(7) 0.3367(7) 0.2249(5) 0.0206(11) Uani 1 1 d .
H3A H -0.2014 0.2922 0.2078 0.025 Uiso 1 1 calc R
C4 C 0.0191(7) 0.3531(6) 0.1445(4) 0.0164(10) Uani 1 1 d .
C5 C 0.2004(7) 0.4238(7) 0.1733(4) 0.0162(10) Uani 1 1 d .
H5A H 0.2655 0.4369 0.1201 0.019 Uiso 1 1 calc R
C6 C -0.0716(7) 0.3033(7) 0.0326(4) 0.0174(10) Uani 1 1 d .
C7 C -0.1014(7) 0.2566(7) -0.1369(4) 0.0168(10) Uani 1 1 d .
C8 C -0.0443(7) 0.2514(7) -0.2405(4) 0.0168(10) Uani 1 1 d .
C9 C -0.1634(7) 0.1881(7) -0.3382(5) 0.0204(11) Uani 1 1 d .
H9A H -0.2832 0.1517 -0.3400 0.025 Uiso 1 1 calc R
C10 C -0.0983(7) 0.1810(7) -0.4325(4) 0.0216(11) Uani 1 1 d .
H10A H -0.1744 0.1346 -0.4994 0.026 Uiso 1 1 calc R
C11 C 0.0796(7) 0.2430(7) -0.4263(4) 0.0195(10) Uani 1 1 d .
H11A H 0.1219 0.2369 -0.4902 0.023 Uiso 1 1 calc R
C12 C 0.1326(7) 0.3129(7) -0.2408(4) 0.0173(10) Uani 1 1 d .
H12A H 0.2116 0.3569 -0.1753 0.021 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'
Cu Cu -1.9646 0.5888 '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'
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'
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 107.4(2) . .
O6 Mo1 O7 110.04(19) . 2_666
O5 Mo1 O7 108.61(19) . 2_666
O6 Mo1 O4 109.3(2) . .
O5 Mo1 O4 109.05(19) . .
O7 Mo1 O4 112.28(18) 2_666 .
O3 Mo2 O2 103.92(19) . .
O3 Mo2 O8 100.65(19) . .
O2 Mo2 O8 94.88(17) . .
O3 Mo2 O4 98.3(2) . 2_676
O2 Mo2 O4 99.24(18) . 2_676
O8 Mo2 O4 152.84(16) . 2_676
O3 Mo2 O9 101.34(17) . .
O2 Mo2 O9 154.22(16) . .
O8 Mo2 O9 75.37(14) . .
O4 Mo2 O9 81.98(15) 2_676 .
O3 Mo2 Mo3 103.36(15) . 2_665
O2 Mo2 Mo3 124.87(13) . 2_665
O8 Mo2 Mo3 33.17(10) . 2_665
O4 Mo2 Mo3 122.76(12) 2_676 2_665
O9 Mo2 Mo3 42.21(10) . 2_665
O10 Mo3 O11 104.3(2) . .
O10 Mo3 O8 102.25(18) . 2_665
O11 Mo3 O8 97.75(17) . 2_665
O10 Mo3 O9 102.62(18) . 1_545
O11 Mo3 O9 102.29(17) . 1_545
O8 Mo3 O9 142.86(15) 2_665 1_545
O10 Mo3 O9 101.26(17) . 2_665
O11 Mo3 O9 154.26(16) . 2_665
O8 Mo3 O9 73.75(14) 2_665 2_665
O9 Mo3 O9 74.67(15) 1_545 2_665
O10 Mo3 Mo2 104.30(14) . 2_665
O11 Mo3 Mo2 127.23(14) . 2_665
O8 Mo3 Mo2 32.90(11) 2_665 2_665
O9 Mo3 Mo2 113.35(11) 1_545 2_665
O9 Mo3 Mo2 40.86(9) 2_665 2_665
O2 Cu1 O7 175.49(17) . .
O2 Cu1 N1 86.64(17) . .
O7 Cu1 N1 94.58(17) . .
O2 Cu1 N4 87.83(17) . 2_665
O7 Cu1 N4 91.57(17) . 2_665
N1 Cu1 N4 170.11(18) . 2_665
O2 Cu1 O5 85.80(15) . .
O7 Cu1 O5 89.85(15) . .
N1 Cu1 O5 89.81(17) . .
N4 Cu1 O5 97.96(17) 2_665 .
O2 Cu1 O11 103.87(15) . .
O7 Cu1 O11 80.55(15) . .
N1 Cu1 O11 87.01(15) . .
N4 Cu1 O11 86.37(16) 2_665 .
O5 Cu1 O11 169.61(15) . .
C6 O1 C7 102.9(4) . .
Mo2 O2 Cu1 157.4(2) . .
Mo1 O4 Mo2 173.3(3) . 2_676
Mo1 O5 Cu1 132.3(2) . .
Mo1 O7 Cu1 139.1(2) 2_666 .
Mo2 O8 Mo3 113.93(18) . 2_665
Mo3 O9 Mo2 150.80(19) 1_565 .
Mo3 O9 Mo3 105.33(15) 1_565 2_665
Mo2 O9 Mo3 96.93(14) . 2_665
Mo3 O11 Cu1 152.6(2) . .
C5 N1 C1 119.0(4) . .
C5 N1 Cu1 121.1(4) . .
C1 N1 Cu1 119.8(3) . .
C6 N2 N3 106.3(4) . .
C7 N3 N2 106.1(4) . .
C12 N4 C11 118.2(5) . .
C12 N4 Cu1 117.8(3) . 2_665
C11 N4 Cu1 124.0(4) . 2_665
N1 C1 C2 122.7(5) . .
C1 C2 C3 119.2(5) . .
C2 C3 C4 118.1(5) . .
C5 C4 C3 119.5(5) . .
C5 C4 C6 121.3(5) . .
C3 C4 C6 119.2(5) . .
N1 C5 C4 121.5(5) . .
N2 C6 O1 112.3(4) . .
N2 C6 C4 128.4(5) . .
O1 C6 C4 119.3(4) . .
N3 C7 O1 112.5(4) . .
N3 C7 C8 129.4(5) . .
O1 C7 C8 118.1(4) . .
C12 C8 C9 118.9(5) . .
C12 C8 C7 119.2(5) . .
C9 C8 C7 121.9(5) . .
C10 C9 C8 118.1(5) . .
C11 C10 C9 119.5(5) . .
N4 C11 C10 122.5(5) . .
N4 C12 C8 122.7(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O6 1.707(4) .
Mo1 O5 1.734(4) .
Mo1 O7 1.776(4) 2_666
Mo1 O4 1.856(4) .
Mo2 O3 1.679(4) .
Mo2 O2 1.747(4) .
Mo2 O8 1.907(4) .
Mo2 O4 1.927(4) 2_676
Mo2 O9 2.114(3) .
Mo2 Mo3 3.2082(6) 2_665
Mo3 O10 1.688(4) .
Mo3 O11 1.724(4) .
Mo3 O8 1.920(4) 2_665
Mo3 O9 1.941(3) 1_545
Mo3 O9 2.171(4) 2_665
Mo3 Mo2 3.2082(6) 2_665
Cu1 O2 1.981(4) .
Cu1 O7 1.984(4) .
Cu1 N1 2.008(4) .
Cu1 N4 2.010(4) 2_665
Cu1 O5 2.326(4) .
Cu1 O11 2.415(4) .
O1 C6 1.360(6) .
O1 C7 1.361(6) .
O4 Mo2 1.927(4) 2_676
O7 Mo1 1.776(4) 2_666
O8 Mo3 1.920(4) 2_665
O9 Mo3 1.941(3) 1_565
O9 Mo3 2.171(4) 2_665
N1 C5 1.330(7) .
N1 C1 1.351(7) .
N2 C6 1.294(7) .
N2 N3 1.408(6) .
N3 C7 1.293(7) .
N4 C12 1.336(7) .
N4 C11 1.345(7) .
N4 Cu1 2.010(4) 2_665
C1 C2 1.373(7) .
C2 C3 1.380(8) .
C3 C4 1.403(7) .
C4 C5 1.389(7) .
C4 C6 1.468(7) .
C7 C8 1.474(7) .
C8 C12 1.383(7) .
C8 C9 1.395(7) .
C9 C10 1.385(8) .
C10 C11 1.376(8) .
