Novel paraben derivatives of tetracyclic spermine cyclotriphosphazenes: synthesis, characterization and biosensor based DNA interaction analysis
Kızılkaya, Perihan; Şenkuytu, Elif; Davarcı, Derya; Pala, Uğur; Ölçer, Zehra; Yenilmez Çiftçi, Gönül; New Journal of Chemistry 44 (2020) 18942–18953; doi:10.1039/D0NJ03908J

data_7060050
_publ_section_title
;
 Novel paraben derivatives of tetracyclic spermine cyclotriphosphazenes:
 synthesis, characterization and biosensor based DNA interaction analysis
;
_journal_issue                   43
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18942
_journal_page_last               18953
_journal_paper_doi               10.1039/D0NJ03908J
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C26 H36 N7 O6 P3'
_chemical_formula_sum            'C26 H36 N7 O6 P3'
_chemical_formula_weight         635.53
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-06-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-06-15 deposited with the CCDC.	2020-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.765(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.694(2)
_cell_length_b                   22.071(4)
_cell_length_c                   11.771(3)
_cell_measurement_reflns_used    1530
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.72
_cell_measurement_theta_min      2.40
_cell_volume                     3034.5(11)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multilayer QUAZAR mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.1941
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5324
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.055
_diffrn_reflns_theta_max         25.055
_diffrn_reflns_theta_min         1.973
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.248
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_description       rod
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.051
_refine_diff_density_max         0.583
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         5324
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.2374
_refine_ls_R_factor_gt           0.0955
_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^)+(0.1382P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2204
_refine_ls_wR_factor_ref         0.2930
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2139
_reflns_number_total             5324
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj03908j2.cif
_cod_data_source_block           18gtu350_es_525_z_6a_0ma_pl_tw
_cod_depositor_comments
'Adding full bibliography for 7060050--7060052.cif.'
_cod_database_code               7060050
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.624(7)
 0.376(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H21A,H21B,H5} of C21, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  {H16A,H16B,H16C} of C16, {H8A,H8B,H8C} of C8
3.a Riding coordinates:
 N6(H6)
3.b Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C17(H17A,H17B), C26(H26A,H26B), C23(H23A,H23B), C25(H25A,
 H25B), C22(H22A,H22B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B),
 C21(H21A,H21B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2), C14(H14), C13(H13), C5(H5A), C10(H10), C6(H6A), C11(H11)
3.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C16(H16A,H16B,H16C)
;
_shelx_res_checksum              19232
_olex2_submission_special_instructions 'No special instructions were received'