Syntheses, spectroscopic and crystallographic characterizations of cis- and trans-dispirocyclic ferrocenylphosphazenes: molecular dockings, cytotoxic and antimicrobial activities
Tümer, Yasemin; Asmafiliz, Nuran; Zeyrek, C. Tuğrul; Kılıç, Zeynel; Açık, Leyla; Çelik, S. Pınar; Türk, Mustafa; Çağdaş Tunalı, B.; Ünver, Hüseyin; Hökelek, Tuncer; New Journal of Chemistry 42 (2018) 1740–; doi:10.1039/C7NJ03643D

data_7056825
_publ_section_title
;
 Syntheses, spectroscopic and crystallographic characterizations of cis-
 and trans-dispirocyclic ferrocenylphosphazenes: molecular dockings,
 cytotoxic and antimicrobial activities
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1740
_journal_paper_doi               10.1039/C7NJ03643D
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C30 H40 Cl2 Fe2 N7 P3'
_chemical_formula_sum            'C30 H40 Cl2 Fe2 N7 P3'
_chemical_formula_weight         774.20
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-01-17 deposited with the CCDC.
2017-12-18 downloaded from the CCDC.
;
_cell_angle_alpha                85.935(4)
_cell_angle_beta                 69.201(3)
_cell_angle_gamma                64.861(3)
_cell_formula_units_Z            4
_cell_length_a                   14.6671(3)
_cell_length_b                   16.1963(4)
_cell_length_c                   17.2882(4)
_cell_measurement_reflns_used    8883
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.80
_cell_measurement_theta_min      3.06
_cell_volume                     3460.02(18)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'WinGX publication routines (Farrugia, 1999) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            179650
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    1.165
_exptl_absorpt_correction_T_max  0.8817
_exptl_absorpt_correction_T_min  0.8322
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2012'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.108
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     797
_refine_ls_number_reflns         17216
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.190
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0665P)^2^+4.6276P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1562
_reflns_number_gt                12284
_reflns_number_total             17216
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c7nj03643d2.cif
_cod_data_source_block           yasemin10_0m_a
_cod_depositor_comments
'Adding full bibliography for 7056822--7056825.cif.'
_cod_original_cell_volume        3460.02(14)
_cod_database_code               7056825