The distinguishing of cis‒trans isomers enabled via dielectric/ferroelectric signal feedback in a supramolecular Cu(1,10-phenanthroline)2SeO4·(diol) system
Gao, Ji-Xing; Wang, Zhong-Xia; Tang, Yuan-Yuan; Liu, Yu-Ling; Zhou, Lin; Chen, Xiao-Gang; Zhang, Wan-Ying; Xiong, Ren-Gen; Journal of Materials Chemistry C 7 (2019) 11022–; doi:10.1039/C9TC03462E

data_7237934
_publ_section_title
;
 The distinguishing of cis--trans isomers enabled via
 dielectric/ferroelectric signal feedback in a supramolecular
 Cu(1,10-phenanthroline)2SeO4&#x00B7;(diol) system
;
_journal_issue                   35
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              11022
_journal_paper_doi               10.1039/C9TC03462E
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C24 H16 Cu N4 O4 Se, C6 H12 O2'
_chemical_formula_sum            'C30 H28 Cu N4 O6 Se'
_chemical_formula_weight         683.07
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-08-04 deposited with the CCDC.	2019-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 125.12(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.25(3)
_cell_length_b                   14.81(3)
_cell_length_c                   13.65(4)
_cell_measurement_reflns_used    2795
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.2743
_cell_measurement_theta_min      2.7292
_cell_volume                     3018(12)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku saturn 724'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1246
_diffrn_reflns_av_unetI/netI     0.0756
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12976
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_min         2.729
_exptl_absorpt_coefficient_mu    1.978
_exptl_absorpt_correction_T_max  0.700
_exptl_absorpt_correction_T_min  0.653
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_description       block
_exptl_crystal_F_000             1388
_refine_diff_density_max         0.673
_refine_diff_density_min         -1.262
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       0.0068(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         2723
_refine_ls_number_restraints     111
_refine_ls_restrained_S_all      1.303
_refine_ls_R_factor_all          0.1588
_refine_ls_R_factor_gt           0.1344
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1384P)^2^+74.2939P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3212
_refine_ls_wR_factor_ref         0.3397
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2125
_reflns_number_total             2723
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc03462e2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        3017(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7237934
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              92695