#------------------------------------------------------------------------------
#$Date: 2017-09-25 10:32:03 +0300 (Mon, 25 Sep 2017) $
#$Revision: 201244 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/73/1547330.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_1547330
loop_
_publ_author_name
'Heng-Yun Ye'
'Wei-Qiang Liao'
'Qionghua Zhou'
'Yi Zhang'
'Jinlan Wang'
'Yu-Meng You'
'Jin-Yun Wang'
'Zhong-Ning Chen'
'Peng-Fei Li'
'Da-Wei Fu'
'Songping D. Huang'
'and Ren-Gen Xiong'
_publ_section_title
;
 Dielectric and ferroelectric sensing based on molecular recognition in
 Cu(1,10-phenlothroline)2SeO4.(diol) systems
;
_journal_name_full               'Nature Communications'
_journal_page_first              14551
_journal_paper_doi               10.1038/ncomms14551
_journal_volume                  8
_journal_year                    2017
_chemical_formula_sum            'C27 H24 Cu N4 O6 Se'
_chemical_formula_weight         643.00
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 123.19(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.794(8)
_cell_length_b                   12.662(8)
_cell_length_c                   13.644(11)
_cell_measurement_reflns_used    452
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      2.7341
_cell_volume                     2573(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigark saturn 724'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13836
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         3.212
_exptl_absorpt_coefficient_mu    2.315
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8216
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_description       block
_exptl_crystal_F_000             1300
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       0.0076(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         2944
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0463P)²+1.7815P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.0969
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2651
_reflns_number_total             2944
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ncomms14551-s12.cif
_cod_data_source_block           1,3-propanediol-T293K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_database_code               1547330
_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
O3 O 0.9937(3) -0.0272(4) 0.1116(3) 0.0561(11) Uani 0.5 1 d . . P . .
Cu1 Cu 1.0000 0.20430(3) 0.2500 0.03353(16) Uani 1 2 d S T P . .
Se1 Se 0.99303(7) -0.05082(4) 0.26345(9) 0.0312(2) Uani 0.5 1 d . . P . .
N2 N 0.90264(14) 0.30094(16) 0.11029(18) 0.0337(4) Uani 1 1 d . . . . .
C7 C 0.76672(17) 0.3982(2) 0.0535(2) 0.0374(5) Uani 1 1 d . . . . .
C6 C 0.70210(19) 0.4253(2) 0.0810(3) 0.0456(7) Uani 1 1 d . . . . .
H6A H 0.6550 0.4703 0.0315 0.055 Uiso 1 1 calc R U . . .
C5 C 0.70837(18) 0.3866(2) 0.1777(3) 0.0466(7) Uani 1 1 d . . . . .
H5A H 0.6660 0.4061 0.1941 0.056 Uiso 1 1 calc R U . . .
C8 C 0.7635(2) 0.4352(2) -0.0458(3) 0.0465(7) Uani 1 1 d . . . . .
H8A H 0.7180 0.4808 -0.0981 0.056 Uiso 1 1 calc R U . . .
C11 C 0.83785(15) 0.33044(18) 0.1287(2) 0.0307(5) Uani 1 1 d . . . . .
O1 O 0.9676(3) 0.0615(3) 0.1872(4) 0.0467(9) Uani 0.5 1 d . . P . .
C10 C 0.89667(19) 0.3372(2) 0.0151(2) 0.0425(6) Uani 1 1 d . . . . .
H10A H 0.9403 0.3175 0.0011 0.051 Uiso 1 1 calc R U . . .
C9 C 0.8278(2) 0.4037(2) -0.0647(3) 0.0485(7) Uani 1 1 d . . . . .
H9A H 0.8256 0.4266 -0.1310 0.058 Uiso 1 1 calc R U . . .
O2 O 0.91090(16) -0.1176(2) 0.1992(3) 0.0812(8) Uani 1 1 d . . . . .
N1 N 0.91138(14) 0.21892(16) 0.29693(19) 0.0351(5) Uani 1 1 d . . . . .
C12 C 0.84345(15) 0.28803(18) 0.2299(2) 0.0319(5) Uani 1 1 d . . . . .
C3 C 0.78853(19) 0.2707(2) 0.3550(3) 0.0450(7) Uani 1 1 d . . . . .
H3A H 0.7481 0.2879 0.3756 0.054 Uiso 1 1 calc R U . . .
C2 C 0.8564(2) 0.2018(2) 0.4215(3) 0.0458(7) Uani 1 1 d . . . . .
H2A H 0.8626 0.1717 0.4877 0.055 Uiso 1 1 calc R U . . .
C4 C 0.77934(17) 0.3161(2) 0.2549(2) 0.0378(6) Uani 1 1 d . . . . .
C1 C 0.91723(19) 0.1762(2) 0.3898(2) 0.0419(6) Uani 1 1 d . . . . .
H1A H 0.9629 0.1280 0.4352 0.050 Uiso 1 1 calc R U . . .
O4 O 0.9342(2) -0.3119(2) 0.3136(3) 0.0839(9) Uani 1 1 d . . . . .
H4B H 0.9403 -0.2465 0.3055 0.101 Uiso 1 1 d R U . A .
C14 C 1.0000 -0.4394(4) 0.2500 0.0784(17) Uani 1 2 d S T P . .
H14A H 0.9851 -0.4841 0.1847 0.094 Uiso 0.5 1 d R U P A .
H14C H 0.9481 -0.4839 0.2213 0.094 Uiso 0.5 1 d R U P . .
C13' C 0.9186(5) -0.3742(6) 0.2190(6) 0.0632(17) Uani 0.5 1 d . . P A 1
H13A H 0.9029 -0.3288 0.1532 0.076 Uiso 0.5 1 calc R U P A 1
H13B H 0.8682 -0.4209 0.1954 0.076 Uiso 0.5 1 calc R U P A 1
C13 C 1.0101(7) -0.3732(7) 0.3466(8) 0.091(3) Uani 0.5 1 d . . P A 2
H13C H 1.0225 -0.4189 0.4109 0.109 Uiso 0.5 1 calc R U P A 2
H13D H 1.0613 -0.3268 0.3747 0.109 Uiso 0.5 1 calc R U P A 2
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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
Se1 O3 O1 55.25(19) 2_755 .
Se1 O3 Se1 7.73(7) 2_755 .
O1 O3 Se1 50.48(17) . .
O1 Cu1 O1 43.7(3) . 2_755
O1 Cu1 N1 92.30(14) . 2_755
O1 Cu1 N1 97.52(14) 2_755 2_755
O1 Cu1 N1 97.52(14) . .
O1 Cu1 N1 92.30(14) 2_755 .
N1 Cu1 N1 169.43(12) 2_755 .
O1 Cu1 N2 145.96(15) . 2_755
O1 Cu1 N2 103.88(14) 2_755 2_755
N1 Cu1 N2 80.57(9) 2_755 2_755
N1 Cu1 N2 93.31(9) . 2_755
O1 Cu1 N2 103.89(14) . .
O1 Cu1 N2 145.96(15) 2_755 .
N1 Cu1 N2 93.31(9) 2_755 .
N1 Cu1 N2 80.57(9) . .
N2 Cu1 N2 109.70(12) 2_755 .
Se1 Se1 O2 105.4(2) 2_755 .
Se1 Se1 O1 91.63(18) 2_755 2_755
O2 Se1 O1 146.4(2) . 2_755
Se1 Se1 O3 148.7(3) 2_755 2_755
O2 Se1 O3 104.8(2) . 2_755
O1 Se1 O3 66.8(2) 2_755 2_755
Se1 Se1 O1 69.39(18) 2_755 .
O2 Se1 O1 105.8(2) . .
O1 Se1 O1 53.1(3) 2_755 .
O3 Se1 O1 109.4(2) 2_755 .
Se1 Se1 O2 56.8(2) 2_755 2_755
O2 Se1 O2 113.1(2) . 2_755
O1 Se1 O2 100.47(19) 2_755 2_755
O3 Se1 O2 103.4(2) 2_755 2_755
O1 Se1 O2 119.39(19) . 2_755
Se1 Se1 O3 23.5(2) 2_755 .
O2 Se1 O3 91.92(17) . .
O1 Se1 O3 92.99(19) 2_755 .
O3 Se1 O3 159.7(3) 2_755 .
O1 Se1 O3 53.87(19) . .
O2 Se1 O3 79.67(17) 2_755 .
C10 N2 C11 117.7(2) . .
C10 N2 Cu1 131.83(18) . .
C11 N2 Cu1 110.49(16) . .
C11 C7 C8 117.0(2) . .
C11 C7 C6 119.2(2) . .
C8 C7 C6 123.9(3) . .
C5 C6 C7 121.2(3) . .
C6 C5 C4 120.8(2) . .
C9 C8 C7 119.3(3) . .
N2 C11 C7 123.4(2) . .
N2 C11 C12 117.1(2) . .
C7 C11 C12 119.5(2) . .
O1 O1 Se1 67.20(17) 2_755 2_755
O1 O1 Se1 59.68(15) 2_755 .
Se1 O1 Se1 18.97(5) 2_755 .
O1 O1 O3 113.6(4) 2_755 .
Se1 O1 O3 58.00(19) 2_755 .
Se1 O1 O3 75.6(2) . .
O1 O1 Cu1 68.14(13) 2_755 .
Se1 O1 Cu1 134.3(3) 2_755 .
Se1 O1 Cu1 127.0(2) . .
O3 O1 Cu1 138.1(3) . .
N2 C10 C9 122.7(3) . .
C8 C9 C10 120.0(3) . .
Se1 O2 Se1 17.80(5) . 2_755
C1 N1 C12 118.7(2) . .
C1 N1 Cu1 126.96(18) . .
C12 N1 Cu1 114.09(16) . .
N1 C12 C4 122.7(2) . .
N1 C12 C11 117.1(2) . .
C4 C12 C11 120.1(2) . .
C2 C3 C4 120.0(2) . .
C3 C2 C1 119.7(3) . .
C12 C4 C3 117.0(2) . .
C12 C4 C5 119.1(2) . .
C3 C4 C5 123.8(2) . .
N1 C1 C2 121.9(3) . .
C13 C14 C13 111.5(8) 2_755 .
C13' C14 C13' 113.9(6) 2_755 .
O4 C13' C14 111.8(5) . .
O4 C13 C14 113.6(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O3 Se1 1.616(4) 2_755
O3 O1 1.751(6) .
O3 Se1 2.100(4) .
Cu1 O1 1.948(4) .
Cu1 O1 1.948(4) 2_755
Cu1 N1 2.009(2) 2_755
Cu1 N1 2.009(2) .
Cu1 N2 2.125(2) 2_755
Cu1 N2 2.125(2) .
Se1 Se1 0.5439(9) 2_755
Se1 O2 1.489(3) .
Se1 O1 1.566(4) 2_755
Se1 O3 1.616(4) 2_755
Se1 O1 1.672(4) .
Se1 O2 1.716(3) 2_755
N2 C10 1.327(3) .
N2 C11 1.359(3) .
C7 C11 1.403(4) .
C7 C8 1.405(4) .
C7 C6 1.433(4) .
C6 C5 1.354(4) .
C5 C4 1.430(4) .
C8 C9 1.364(4) .
C11 C12 1.433(3) .
O1 O1 1.451(9) 2_755
O1 Se1 1.566(4) 2_755
C10 C9 1.390(4) .
O2 Se1 1.716(3) 2_755
N1 C1 1.329(3) .
N1 C12 1.361(3) .
C12 C4 1.404(3) .
C3 C2 1.357(4) .
C3 C4 1.407(4) .
C2 C1 1.406(4) .
O4 C13 1.401(10) .
O4 C13' 1.404(7) .
C14 C13 1.487(9) 2_755
C14 C13 1.487(9) .
C14 C13' 1.512(8) 2_755
C14 C13' 1.512(8) .
