#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:53:46 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180018 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/12/7031275.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_7031275
loop_
_publ_author_name
'Wang, Xiuli'
'Chang, Zhihan'
'Lin, Hongyan'
'Tian, Aixiang'
'Liu, Guocheng'
'Zhang, Juwen'
_publ_section_title
;
 Assembly and photocatalysis of two novel 3D Anderson-type
 polyoxometalate-based metal-organic frameworks constructed from isomeric
 bis(pyridylformyl)piperazine ligands.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12272
_journal_page_last               12278
_journal_paper_doi               10.1039/c4dt01211a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C16 H33 Cr Cu2 Mo6 N4 O32'
_chemical_formula_weight         1548.18
_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
_cell_angle_alpha                103.137(4)
_cell_angle_beta                 99.656(5)
_cell_angle_gamma                102.478(5)
_cell_formula_units_Z            1
_cell_length_a                   7.299(2)
_cell_length_b                   11.469(4)
_cell_length_c                   11.601(4)
_cell_measurement_reflns_used    4029
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.2953
_cell_measurement_theta_min      2.9874
_cell_volume                     899.1(5)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4503
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    3.589
_exptl_absorpt_correction_T_max  0.506
_exptl_absorpt_correction_T_min  0.370
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'DARK GREEN'
_exptl_crystal_density_diffrn    2.859
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             747
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_refine_diff_density_max         2.436
_refine_diff_density_min         -3.480
_refine_diff_density_rms         0.317
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         3147
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0633
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1040P)²+17.7129P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1763
_refine_ls_wR_factor_ref         0.1790
_reflns_number_gt                2900
_reflns_number_total             3147
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01211a2.cif
_cod_data_source_block           compound1
_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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7031275--7031276.cif.
;
_cod_database_code               7031275
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 0.25817(11) 1.66823(7) 0.15864(6) 0.0113(3) Uani 1 1 d .
O1W O 0.5991(18) 2.0466(11) 0.2577(14) 0.085(5) Uani 1 1 d .
C1 C 0.0397(17) 1.1411(10) 0.3343(10) 0.028(2) Uani 1 1 d U
H1A H -0.0294 1.1588 0.2685 0.034 Uiso 1 1 calc R
Cr1 Cr 0.5000 1.5000 0.0000 0.0083(4) Uani 1 2 d S
Cu1 Cu 0.0955(2) 1.40730(13) 0.44107(12) 0.0314(4) Uani 1 1 d .
O8 O 0.6695(9) 1.5028(6) 0.1504(5) 0.0149(13) Uani 1 1 d .
N1 N 0.1082(14) 1.2332(9) 0.4371(8) 0.032(2) Uani 1 1 d .
Mo2 Mo 0.45846(11) 1.46967(7) 0.27386(6) 0.0112(3) Uani 1 1 d .
O9 O 0.2854(9) 1.4699(6) 0.0847(5) 0.0122(12) Uani 1 1 d .
C2 C 0.2047(17) 1.2030(10) 0.5264(11) 0.033(3) Uani 1 1 d .
H2A H 0.2549 1.2648 0.5994 0.040 Uiso 1 1 calc R
N2 N 0.0051(11) 0.9490(7) 0.0993(6) 0.0148(15) Uani 1 1 d .
O2W O -0.365(2) 1.2161(13) 0.4490(17) 0.100(5) Uani 1 1 d .
Mo3 Mo 0.69320(11) 1.30344(7) 0.11336(7) 0.0122(3) Uani 1 1 d .
O7 O 0.4987(9) 1.6740(6) 0.0547(5) 0.0132(13) Uani 1 1 d .
C3 C 0.2400(17) 1.0880(13) 0.5231(10) 0.036(3) Uani 1 1 d U
H3A H 0.3100 1.0744 0.5912 0.043 Uiso 1 1 calc R
O14 O 0.4726(9) 1.3135(6) 0.1828(5) 0.0139(13) Uani 1 1 d U
C4 C 0.1640(16) 0.9903(14) 0.4104(10) 0.036(3) Uani 1 1 d .
H4A H 0.1835 0.9117 0.4026 0.044 Uiso 1 1 calc R
O5 O 0.4453(9) 1.6341(5) 0.2744(5) 0.0136(13) Uani 1 1 d .
C5 C 0.0619(14) 1.0197(10) 0.3160(8) 0.022(2) Uani 1 1 d U
C6 C -0.0397(12) 0.9242(8) 0.1986(8) 0.0127(17) Uani 1 1 d .
O6 O 0.6310(11) 1.1464(6) 0.0575(7) 0.0251(16) Uani 1 1 d .
C7 C 0.1703(13) 1.0476(9) 0.0961(8) 0.0164(18) Uani 1 1 d .
H7A H 0.2632 1.0105 0.0615 0.020 Uiso 1 1 calc R
H7B H 0.2332 1.0982 0.1782 0.020 Uiso 1 1 calc R
O4 O 0.8642(10) 1.3369(7) 0.2451(7) 0.0244(16) Uani 1 1 d .
O3 O 0.6489(9) 1.5083(6) 0.3962(5) 0.0159(13) Uani 1 1 d .
C8 C -0.1016(14) 0.8718(8) -0.0202(8) 0.0154(18) Uani 1 1 d .
H8A H -0.2114 0.8112 -0.0130 0.018 Uiso 1 1 calc R
H8B H -0.0197 0.8275 -0.0596 0.018 Uiso 1 1 calc R
O1 O 0.2573(9) 1.4170(6) 0.3254(6) 0.0166(13) Uani 1 1 d .
O10 O 0.3253(9) 1.8260(6) 0.2125(6) 0.0172(14) Uani 1 1 d .
O11 O 0.1426(9) 1.6457(6) -0.0090(6) 0.0144(13) Uani 1 1 d .
O12 O -0.1670(10) 0.8312(6) 0.1978(6) 0.0210(14) Uani 1 1 d .
O13 O 0.0531(9) 1.6195(6) 0.2086(6) 0.0174(13) Uani 1 1 d .
O2 O -0.0820(10) 1.4171(6) 0.5517(6) 0.0228(15) 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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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
O10 Mo1 O13 105.6(3) . .
O10 Mo1 O5 97.8(3) . .
O13 Mo1 O5 100.2(3) . .
O10 Mo1 O11 101.5(3) . .
O13 Mo1 O11 99.1(3) . .
O5 Mo1 O11 147.8(3) . .
O10 Mo1 O7 91.0(3) . .
O13 Mo1 O7 162.9(3) . .
O5 Mo1 O7 81.7(2) . .
O11 Mo1 O7 72.6(2) . .
O10 Mo1 O9 158.9(3) . .
O13 Mo1 O9 94.0(3) . .
O5 Mo1 O9 70.6(2) . .
O11 Mo1 O9 82.6(2) . .
O7 Mo1 O9 70.3(2) . .
N1 C1 C5 126.3(11) . .
O8 Cr1 O8 179.999(2) . 2_685
O8 Cr1 O7 85.5(3) . 2_685
O8 Cr1 O7 94.5(3) 2_685 2_685
O8 Cr1 O7 94.5(3) . .
O8 Cr1 O7 85.5(3) 2_685 .
O7 Cr1 O7 179.999(2) 2_685 .
O8 Cr1 O9 86.3(3) . .
O8 Cr1 O9 93.7(3) 2_685 .
O7 Cr1 O9 95.8(3) 2_685 .
O7 Cr1 O9 84.2(3) . .
O8 Cr1 O9 93.7(3) . 2_685
O8 Cr1 O9 86.3(3) 2_685 2_685
O7 Cr1 O9 84.2(3) 2_685 2_685
O7 Cr1 O9 95.8(3) . 2_685
O9 Cr1 O9 179.999(1) . 2_685
O1 Cu1 O2 171.7(3) . .
O1 Cu1 N1 91.8(3) . .
O2 Cu1 N1 96.0(3) . .
O1 Cu1 O2 89.2(3) . 2_586
O2 Cu1 O2 83.1(3) . 2_586
N1 Cu1 O2 178.9(3) . 2_586
O1 Cu1 O3 92.9(3) . 2_686
O2 Cu1 O3 89.8(3) . 2_686
N1 Cu1 O3 92.6(3) . 2_686
O2 Cu1 O3 86.8(3) 2_586 2_686
O1 Cu1 Cu1 130.1(2) . 2_586
O2 Cu1 Cu1 42.2(2) . 2_586
N1 Cu1 Cu1 138.1(3) . 2_586
O2 Cu1 Cu1 40.95(18) 2_586 2_586
O3 Cu1 Cu1 87.69(17) 2_686 2_586
Cr1 O8 Mo3 102.3(3) . .
Cr1 O8 Mo2 102.7(3) . .
Mo3 O8 Mo2 92.3(2) . .
C2 N1 C1 114.2(11) . .
C2 N1 Cu1 124.1(8) . .
C1 N1 Cu1 121.1(8) . .
O3 Mo2 O1 105.6(3) . .
O3 Mo2 O14 102.7(3) . .
O1 Mo2 O14 97.6(3) . .
O3 Mo2 O5 97.6(3) . .
O1 Mo2 O5 101.5(3) . .
O14 Mo2 O5 147.1(3) . .
O3 Mo2 O8 89.9(3) . .
O1 Mo2 O8 162.9(3) . .
O14 Mo2 O8 71.5(2) . .
O5 Mo2 O8 83.1(3) . .
O3 Mo2 O9 158.0(3) . .
O1 Mo2 O9 94.8(3) . .
O14 Mo2 O9 82.0(2) . .
O5 Mo2 O9 69.9(2) . .
O8 Mo2 O9 71.0(2) . .
Cr1 O9 Mo1 101.8(3) . .
Cr1 O9 Mo2 100.0(3) . .
Mo1 O9 Mo2 92.5(2) . .
N1 C2 C3 126.6(11) . .
C6 N2 C8 121.0(8) . .
C6 N2 C7 125.6(8) . .
C8 N2 C7 113.2(7) . .
O6 Mo3 O4 105.8(4) . .
O6 Mo3 O14 96.7(3) . .
O4 Mo3 O14 98.7(3) . .
O6 Mo3 O11 101.5(3) . 2_685
O4 Mo3 O11 99.3(3) . 2_685
O14 Mo3 O11 149.8(3) . 2_685
O6 Mo3 O8 159.8(3) . .
O4 Mo3 O8 92.4(3) . .
O14 Mo3 O8 71.5(2) . .
O11 Mo3 O8 83.7(2) 2_685 .
O6 Mo3 O7 92.2(3) . 2_685
O4 Mo3 O7 161.5(3) . 2_685
O14 Mo3 O7 83.5(2) . 2_685
O11 Mo3 O7 72.0(2) 2_685 2_685
O8 Mo3 O7 70.7(2) . 2_685
Cr1 O7 Mo1 103.7(3) . .
Cr1 O7 Mo3 101.4(3) . 2_685
Mo1 O7 Mo3 92.4(2) . 2_685
C2 C3 C4 117.8(11) . .
Mo2 O14 Mo3 119.3(3) . .
C5 C4 C3 116.5(12) . .
Mo2 O5 Mo1 122.8(3) . .
C4 C5 C1 118.5(10) . .
C4 C5 C6 121.9(10) . .
C1 C5 C6 119.4(9) . .
O12 C6 N2 123.8(8) . .
O12 C6 C5 119.9(8) . .
N2 C6 C5 116.1(8) . .
N2 C7 C8 109.9(8) . 2_575
Mo2 O3 Cu1 170.5(4) . 2_686
N2 C8 C7 109.6(7) . 2_575
Mo2 O1 Cu1 157.0(4) . .
Mo1 O11 Mo3 118.5(3) . 2_685
Cu1 O2 Cu1 96.9(3) . 2_586
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O10 1.704(6) .
Mo1 O13 1.722(7) .
Mo1 O5 1.917(6) .
Mo1 O11 1.920(6) .
Mo1 O7 2.288(6) .
Mo1 O9 2.306(6) .
C1 N1 1.336(14) .
C1 C5 1.409(16) .
Cr1 O8 1.952(6) .
Cr1 O8 1.952(6) 2_685
Cr1 O7 1.954(6) 2_685
Cr1 O7 1.954(6) .
Cr1 O9 1.994(6) .
Cr1 O9 1.994(6) 2_685
Cu1 O1 1.937(6) .
Cu1 O2 1.973(6) .
Cu1 N1 2.010(10) .
Cu1 O2 2.021(7) 2_586
Cu1 O3 2.278(7) 2_686
Cu1 Cu1 2.989(3) 2_586
O8 Mo3 2.278(7) .
O8 Mo2 2.302(6) .
N1 C2 1.308(16) .
Mo2 O3 1.712(6) .
Mo2 O1 1.719(6) .
Mo2 O14 1.895(6) .
Mo2 O5 1.908(6) .
Mo2 O9 2.342(6) .
C2 C3 1.390(18) .
N2 C6 1.323(12) .
N2 C8 1.448(11) .
N2 C7 1.476(12) .
Mo3 O6 1.699(7) .
Mo3 O4 1.711(7) .
Mo3 O14 1.931(6) .
Mo3 O11 1.936(6) 2_685
Mo3 O7 2.302(6) 2_685
O7 Mo3 2.302(6) 2_685
C3 C4 1.447(18) .
C4 C5 1.367(16) .
C5 C6 1.495(12) .
C6 O12 1.251(11) .
C7 C8 1.518(12) 2_575
O3 Cu1 2.278(6) 2_686
C8 C7 1.518(12) 2_575
O11 Mo3 1.936(6) 2_685
O2 Cu1 2.021(7) 2_586
