Dielectric and ferroelectric sensing based on molecular recognition in Cu(1,10-phenlothroline)2SeO4.(diol) systems
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; Nature Communications 8 (2017) 14551–; doi:10.1038/ncomms14551

data_1547320
_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            'C26 H22 Cu N4 O6 Se'
_chemical_formula_weight         628.97
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 120.82(3)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   17.934(8)
_cell_length_b                   36.37(2)
_cell_length_c                   13.179(8)
_cell_measurement_reflns_used    11005
_cell_measurement_temperature    243(2)
_cell_measurement_theta_max      27.5670
_cell_measurement_theta_min      2.1371
_cell_volume                     7382(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      243(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Rigaku satrun 724'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0826
_diffrn_reflns_av_unetI/netI     0.0673
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            86278
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.473
_diffrn_reflns_theta_min         1.692
_exptl_absorpt_coefficient_mu    2.418
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8223
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             3804
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.4
_refine_diff_density_max         2.854
_refine_diff_density_min         -1.848
_refine_diff_density_rms         0.475
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.200
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1027
_refine_ls_number_reflns         16511
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.200
_refine_ls_R_factor_all          0.1294
_refine_ls_R_factor_gt           0.0894
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0860P)^2^+17.8646P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2069
_refine_ls_wR_factor_ref         0.2324
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11518
_reflns_number_total             16511
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ncomms14551-s2.cif
_cod_data_source_block           glycol-T243K
_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 

2019-01-12
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum        'C78 H66 Cu3 N12 O18 Se3'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     1886.92
_cod_database_code               1547320
_shelx_res_checksum              55957
_shelx_hkl_checksum              94053