The impact of alicyclic substituents on the extraction ability of new family of 1,10-phenanthroline-2,9-diamides
Lemport, Pavel S.; Matveev, Petr I.; Yatsenko, Alexander V.; Evsiunina, Mariia V.; Petrov, Valentine S.; Tarasevich, Boris N.; Roznyatovsky, Vitaly A.; Dorovatovskii, Pavel V.; Khrustalev, Victor N.; Zhokhov, Sergey S.; Solov'ev, Vitaly P.; Aslanov, Leonid A.; Petrov, Vladimir G.; Kalmykov, Stepan N.; Nenajdenko, Valentine G.; Ustyniuk, Yuri A.; RSC Advances 10 (2020) 26022–26033; doi:10.1039/D0RA05182A

data_7240841
_publ_section_title
;
 The impact of alicyclic substituents on the extraction ability of new
 family of 1,10-phenanthroline-2,9-diamides
;
_journal_issue                   44
_journal_name_full               'RSC Advances'
_journal_page_first              26022
_journal_page_last               26033
_journal_paper_doi               10.1039/D0RA05182A
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C14 H6 Cl2 N2 O4, C3 H7 N O, H2 O'
_chemical_formula_sum            'C17 H15 Cl2 N3 O6'
_chemical_formula_weight         428.22
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2019-07-06 deposited with the CCDC.	2020-07-06 downloaded from the CCDC.
;
_cell_angle_alpha                81.10(3)
_cell_angle_beta                 82.92(3)
_cell_angle_gamma                78.62(3)
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_cell_length_b                   8.3520(17)
_cell_length_c                   15.356(3)
_cell_measurement_reflns_used    500
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      1.5
_cell_volume                     885.1(3)
_computing_cell_refinement       'iMosflm (Battye et al., 2011)'
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       '/f scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.78790
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.994
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_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15682
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
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_diffrn_reflns_theta_max         30.758
_diffrn_reflns_theta_min         1.495
_exptl_absorpt_coefficient_mu    0.538
_exptl_absorpt_correction_T_max  0.980
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scala (Evans, 2006)'
_exptl_crystal_colour            colourless
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_exptl_crystal_description       plate
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_exptl_crystal_size_max          0.20
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_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       0.041(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         4025
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0509P)^2^+0.2561P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0888
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3711
_reflns_number_total             4025
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra05182a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7240841--7240844.cif.'
_cod_database_code               7240841
_shelx_estimated_absorpt_t_min   0.899
_shelx_estimated_absorpt_t_max   0.984
_shelxl_version_number           2013-4
_shelx_res_checksum              64136