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_7240843
_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         'C24 H24 Cl2 N4 O2, H2 O'
_chemical_formula_sum            'C24 H26 Cl2 N4 O3'
_chemical_formula_weight         489.39
_chemical_name_systematic
;
1,10-phenantroline-4,7-dichloro-2,9-diylbis(piperidin-1-yl-methanone)
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-02-13 deposited with the CCDC.	2020-07-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 122.928(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   36.3267(15)
_cell_length_b                   6.8415(2)
_cell_length_c                   22.1880(11)
_cell_measurement_reflns_used    3438
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      65.15
_cell_measurement_theta_min      4.75
_cell_volume                     4628.5(4)
_computing_cell_refinement       'STOE X-AREA (Stoe & Cie, 2012)'
_computing_data_collection       'STOE X-AREA (Stoe & Cie, 2012)'
_computing_data_reduction        'STOE X-AREA (Stoe & Cie, 2012)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      292(2)
_diffrn_detector                 Pilatus100K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      '1658 frames, detector distance 42 mm'
_diffrn_measurement_device_type  'Stoe STADI VARI'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  none
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.1129
_diffrn_reflns_av_unetI/netI     0.0712
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26181
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         67.731
_diffrn_reflns_theta_min         3.998
_diffrn_source                   'Cu GeniX 3D'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    2.810
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'platelike fragment'
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.138
_refine_diff_density_min         -0.154
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.846
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4179
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.846
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0362
_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/[\s^2^(Fo^2^)+(0.0225P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0591
_refine_ls_wR_factor_ref         0.0721
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2196
_reflns_number_total             4179
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra05182a2.cif
_cod_data_source_block           ligand
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7240841--7240844.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7240843
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              28411