#------------------------------------------------------------------------------
#$Date: 2017-09-25 10:31:56 +0300 (Mon, 25 Sep 2017) $
#$Revision: 201243 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/73/1547329.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_1547329
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           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 123.186(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.723(9)
_cell_length_b                   12.711(6)
_cell_length_c                   13.471(7)
_cell_measurement_reflns_used    3603
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4971
_cell_measurement_theta_min      3.2054
_cell_volume                     2540(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Rigarku saturn 724'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13612
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_min         3.205
_exptl_absorpt_coefficient_mu    2.345
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8756
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1300
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.883
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.107
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.506(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         4543
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0433
_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)+(0.0447P)²+4.6136P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.0936
_reflns_Friedel_coverage         0.997
_reflns_Friedel_fraction_full    0.978
_reflns_Friedel_fraction_max     0.961
_reflns_number_gt                4284
_reflns_number_total             4543
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ncomms14551-s11.cif
_cod_data_source_block           1,3-Propanediole-T173K
_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               1547329
_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'
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
Se1 Se -0.01303(4) -0.04788(4) 0.25933(5) 0.01777(16) Uani 1 1 d . . . . .
Cu1 Cu 0.00000(5) 0.20630(5) 0.25000(6) 0.01854(19) Uani 1 1 d . . . . .
N2 N -0.0903(4) 0.2245(5) 0.2953(5) 0.0194(12) Uani 1 1 d . . . . .
N4 N 0.0954(4) 0.3007(4) 0.3867(5) 0.0165(11) Uani 1 1 d . . . . .
O1 O -0.0361(3) 0.0632(3) 0.1830(4) 0.0251(11) Uani 1 1 d . . . . .
N1 N -0.0996(4) 0.3029(4) 0.1032(5) 0.0202(12) Uani 1 1 d . . . . .
C1 C 0.1548(5) 0.2884(5) 0.2659(6) 0.0180(13) Uani 1 1 d . . . . .
N3 N 0.0876(4) 0.2177(4) 0.2013(5) 0.0186(12) Uani 1 1 d . . . . .
O3 O 0.0786(4) -0.1002(4) 0.2793(5) 0.0316(12) Uani 1 1 d . . . . .
O4 O -0.0991(3) -0.1265(4) 0.1796(4) 0.0226(10) Uani 1 1 d . . . . .
C2 C -0.1593(4) 0.2916(5) 0.2247(6) 0.0197(14) Uani 1 1 d . . . . .
C3 C 0.1411(5) 0.1985(6) 0.0735(6) 0.0219(15) Uani 1 1 d . . . . .
H3 H 0.1346 0.1660 0.0058 0.026 Uiso 1 1 calc R U . . .
C4 C -0.2961(5) 0.3900(6) 0.1683(7) 0.0274(17) Uani 1 1 d . . . . .
H4 H -0.3392 0.4117 0.1853 0.033 Uiso 1 1 calc R U . . .
O2 O -0.0004(3) -0.0228(4) 0.3867(4) 0.0269(11) Uani 1 1 d . . . . .
C5 C 0.2326(5) 0.4402(6) 0.5425(7) 0.0244(16) Uani 1 1 d . . . . .
H5 H 0.2779 0.4890 0.5944 0.029 Uiso 1 1 calc R U . . .
C6 C 0.2943(5) 0.4288(6) 0.4133(7) 0.0235(16) Uani 1 1 d . . . . .
H6 H 0.3420 0.4759 0.4634 0.028 Uiso 1 1 calc R U . . .
C7 C -0.2419(5) 0.4343(6) -0.0596(7) 0.0259(17) Uani 1 1 d . . . . .
H7 H -0.2895 0.4789 -0.1153 0.031 Uiso 1 1 calc R U . . .
C8 C 0.2887(5) 0.3893(6) 0.3173(7) 0.0221(14) Uani 1 1 d . . . . .
H8 H 0.3321 0.4094 0.3004 0.026 Uiso 1 1 calc R U . . .
C9 C -0.2159(5) 0.2782(6) 0.3506(7) 0.0228(15) Uani 1 1 d . . . . .
H9 H -0.2581 0.2962 0.3704 0.027 Uiso 1 1 calc R U . . .
C10 C -0.3031(5) 0.4256(5) 0.0685(7) 0.0265(17) Uani 1 1 d . . . . .
H10 H -0.3521 0.4698 0.0153 0.032 Uiso 1 1 calc R U . . .
C11 C -0.2384(5) 0.3976(5) 0.0432(6) 0.0212(14) Uani 1 1 d . . . . .
C12 C -0.1460(5) 0.2111(6) 0.4216(7) 0.0272(17) Uani 1 1 d . . . . .
H12 H -0.1390 0.1833 0.4916 0.033 Uiso 1 1 calc R U . . .
C13 C 0.2296(5) 0.4016(5) 0.4422(6) 0.0200(14) Uani 1 1 d . . . . .
C14 C 0.1597(4) 0.3314(5) 0.3681(6) 0.0176(13) Uani 1 1 d . . . . .
C15 C -0.1756(6) 0.4041(6) -0.0762(7) 0.0285(17) Uani 1 1 d . . . . .
H15 H -0.1769 0.4281 -0.1440 0.034 Uiso 1 1 calc R U . . .
C16 C 0.0823(5) 0.1733(6) 0.1066(6) 0.0236(15) Uani 1 1 d . . . . .
H16 H 0.0363 0.1229 0.0612 0.028 Uiso 1 1 calc R U . . .
C17 C 0.2089(5) 0.2702(6) 0.1374(7) 0.0236(15) Uani 1 1 d . . . . .
H17 H 0.2490 0.2881 0.1140 0.028 Uiso 1 1 calc R U . . .
C18 C -0.1059(5) 0.3382(5) 0.0055(6) 0.0240(15) Uani 1 1 d . . . . .
H18 H -0.0612 0.3178 -0.0090 0.029 Uiso 1 1 calc R U . . .
C19 C -0.1648(4) 0.3326(5) 0.1211(6) 0.0172(13) Uani 1 1 d . . . . .
C20 C 0.1693(5) 0.4067(6) 0.5644(7) 0.0271(17) Uani 1 1 d . . . . .
H20 H 0.1715 0.4298 0.6329 0.033 Uiso 1 1 calc R U . . .
C21 C 0.2182(4) 0.3168(5) 0.2390(6) 0.0201(14) Uani 1 1 d . . . . .
C22 C 0.1005(5) 0.3367(5) 0.4824(7) 0.0237(15) Uani 1 1 d . . . . .
H22 H 0.0562 0.3148 0.4970 0.028 Uiso 1 1 calc R U . . .
C23 C -0.2246(5) 0.3201(6) 0.2486(6) 0.0221(14) Uani 1 1 d . . . . .
C24 C -0.0846(5) 0.1835(6) 0.3905(7) 0.0258(16) Uani 1 1 d . . . . .
H24 H -0.0380 0.1345 0.4384 0.031 Uiso 1 1 calc R U . . .
O5 O -0.0731(4) 0.6824(4) 0.2985(6) 0.0365(14) Uani 1 1 d . . . . .
H5A H -0.0653 0.7442 0.2837 0.055 Uiso 1 1 calc R U . . .
O6 O 0.0607(5) 0.6998(4) 0.1802(6) 0.0404(15) Uani 1 1 d . . . . .
H6A H 0.0552 0.7630 0.1937 0.061 Uiso 1 1 calc R U . . .
C26 C 0.0072(7) 0.5596(5) 0.2500(10) 0.040(2) Uani 1 1 d . . . . .
H26A H -0.0020 0.5130 0.1853 0.048 Uiso 1 1 calc R U . . .
H26B H 0.0252 0.5150 0.3198 0.048 Uiso 1 1 calc R U . . .
C27 C -0.0798(7) 0.6134(8) 0.2115(10) 0.053(3) Uani 1 1 d . . . . .
H27A H -0.1000 0.6538 0.1381 0.063 Uiso 1 1 calc R U . . .
H27B H -0.1261 0.5595 0.1925 0.063 Uiso 1 1 calc R U . . .
C25 C 0.0827(7) 0.6362(9) 0.2815(10) 0.054(3) Uani 1 1 d . . . . .
H25A H 0.0928 0.6824 0.3470 0.065 Uiso 1 1 calc R U . . .
H25B H 0.1390 0.5968 0.3092 0.065 Uiso 1 1 calc R U . . .
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
O3 Se1 O2 110.7(3) . .
O3 Se1 O4 110.2(3) . .
O2 Se1 O4 110.5(2) . .
O3 Se1 O1 109.5(3) . .
O2 Se1 O1 109.3(2) . .
O4 Se1 O1 106.7(2) . .
O1 Cu1 N3 91.8(2) . .
O1 Cu1 N2 97.6(2) . .
N3 Cu1 N2 169.2(2) . .
O1 Cu1 N4 147.5(2) . .
N3 Cu1 N4 81.2(2) . .
N2 Cu1 N4 93.6(2) . .
O1 Cu1 N1 101.9(2) . .
N3 Cu1 N1 92.9(2) . .
N2 Cu1 N1 80.0(2) . .
N4 Cu1 N1 110.11(19) . .
C24 N2 C2 118.8(6) . .
C24 N2 Cu1 126.2(5) . .
C2 N2 Cu1 114.7(5) . .
C22 N4 C14 117.8(6) . .
C22 N4 Cu1 130.8(5) . .
C14 N4 Cu1 111.3(4) . .
Se1 O1 Cu1 126.3(3) . .
C18 N1 C19 117.5(6) . .
C18 N1 Cu1 132.5(5) . .
C19 N1 Cu1 110.0(4) . .
N3 C1 C21 123.3(6) . .
N3 C1 C14 115.8(6) . .
C21 C1 C14 120.8(6) . .
C16 N3 C1 117.6(6) . .
C16 N3 Cu1 128.1(5) . .
C1 N3 Cu1 113.9(5) . .
N2 C2 C23 122.5(7) . .
N2 C2 C19 117.6(6) . .
C23 C2 C19 119.9(6) . .
C17 C3 C16 120.7(7) . .
C10 C4 C23 121.1(7) . .
C20 C5 C13 119.3(7) . .
C8 C6 C13 121.4(7) . .
C15 C7 C11 118.8(7) . .
C6 C8 C21 121.6(7) . .
C12 C9 C23 119.6(7) . .
C4 C10 C11 120.6(7) . .
C19 C11 C10 120.7(7) . .
C19 C11 C7 116.4(6) . .
C10 C11 C7 122.8(7) . .
C9 C12 C24 119.9(7) . .
C14 C13 C5 117.3(6) . .
C14 C13 C6 118.9(6) . .
C5 C13 C6 123.8(7) . .
N4 C14 C13 123.8(6) . .
N4 C14 C1 116.9(6) . .
C13 C14 C1 119.3(6) . .
C7 C15 C18 120.5(7) . .
N3 C16 C3 122.3(7) . .
C3 C17 C21 118.8(7) . .
N1 C18 C15 122.6(7) . .
N1 C19 C11 124.2(6) . .
N1 C19 C2 117.3(6) . .
C11 C19 C2 118.5(6) . .
C5 C20 C22 118.8(7) . .
C1 C21 C17 117.1(6) . .
C1 C21 C8 118.1(6) . .
C17 C21 C8 124.8(6) . .
N4 C22 C20 123.0(6) . .
C9 C23 C2 117.5(7) . .
C9 C23 C4 123.5(7) . .
C2 C23 C4 118.9(6) . .
N2 C24 C12 121.6(7) . .
C27 C26 C25 112.8(6) . .
O5 C27 C26 113.1(8) . .
O6 C25 C26 110.8(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Se1 O3 1.635(5) .
Se1 O2 1.636(5) .
Se1 O4 1.639(4) .
Se1 O1 1.661(4) .
Cu1 O1 1.975(5) .
Cu1 N3 1.993(6) .
Cu1 N2 2.015(6) .
Cu1 N4 2.069(6) .
Cu1 N1 2.171(6) .
N2 C24 1.335(10) .
N2 C2 1.361(9) .
N4 C22 1.324(9) .
N4 C14 1.351(8) .
N1 C18 1.336(9) .
N1 C19 1.358(9) .
C1 N3 1.361(8) .
C1 C21 1.403(10) .
C1 C14 1.438(9) .
N3 C16 1.350(9) .
C2 C23 1.409(10) .
C2 C19 1.442(10) .
C3 C17 1.373(10) .
C3 C16 1.377(10) .
C4 C10 1.358(12) .
C4 C23 1.436(10) .
C5 C20 1.374(11) .
C5 C13 1.410(10) .
C6 C8 1.340(11) .
C6 C13 1.441(10) .
C7 C15 1.367(11) .
C7 C11 1.429(10) .
C8 C21 1.442(10) .
C9 C12 1.371(10) .
C9 C23 1.401(10) .
C10 C11 1.410(11) .
C11 C19 1.410(9) .
C12 C24 1.407(11) .
C13 C14 1.405(9) .
C15 C18 1.396(10) .
C17 C21 1.416(10) .
C20 C22 1.422(10) .
O5 C27 1.416(11) .
O6 C25 1.445(11) .
C26 C27 1.496(13) .
C26 C25 1.515(13) .
