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_7056823
_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         774.22
_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                94.870(3)
_cell_angle_beta                 94.937(3)
_cell_angle_gamma                118.558(4)
_cell_formula_units_Z            2
_cell_length_a                   12.0597(3)
_cell_length_b                   12.0704(3)
_cell_length_c                   13.6777(4)
_cell_measurement_reflns_used    9030
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      3.35
_cell_volume                     1724.11(11)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            49941
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         3.35
_exptl_absorpt_coefficient_mu    1.168
_exptl_absorpt_correction_T_max  0.9157
_exptl_absorpt_correction_T_min  0.8581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2012'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.623
_refine_diff_density_min         -1.253
_refine_diff_density_rms         0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         8535
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.185
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0547
_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^)+(0.0653P)^2^+2.1152P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1347
_refine_ls_wR_factor_ref         0.1457
_reflns_number_gt                7113
_reflns_number_total             8535
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c7nj03643d2.cif
_cod_data_source_block           yasemin11_a
_cod_depositor_comments
'Adding full bibliography for 7056822--7056825.cif.'
_cod_database_code               7056823