Phosphorus–nitrogen compounds. Part 36. Syntheses, Langmuir–Blodgett thin films and biological activities of spiro-bino-spiro trimeric phosphazenes
Asmafiliz, Nuran; Kılıç, Zeynel; Civan, Mehmet; Avcı, Orhan; Yasemin Gönder (née Koç), L.; Açık, Leyla; Aydın, Betül; Türk, Mustafa; Hökelek, Tuncer; New J. Chem. 40 (2016) 9609–; doi:10.1039/C6NJ02052F

data_7055761
_publ_section_title
;
 Phosphorus--nitrogen compounds. Part 36. Syntheses, Langmuir--Blodgett
 thin films and biological activities of spiro-bino-spiro trimeric
 phosphazenes
;
_journal_issue                   11
_journal_name_full               'New J. Chem.'
_journal_page_first              9609
_journal_paper_doi               10.1039/C6NJ02052F
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C14 H22 Cl8 N10 P6'
_chemical_formula_sum            'C14 H22 Cl8 N10 P6'
_chemical_formula_weight         799.84
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-06-13 deposited with the CCDC.
2016-09-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.3160(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4119(4)
_cell_length_b                   33.4898(13)
_cell_length_c                   10.4590(4)
_cell_measurement_reflns_used    9797
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.33
_cell_measurement_theta_min      2.37
_cell_volume                     3269.9(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Ortep-3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.861
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.935
_diffrn_reflns_Laue_measured_fraction_max 0.861
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15322
_diffrn_reflns_point_group_measured_fraction_full 0.935
_diffrn_reflns_point_group_measured_fraction_max 0.861
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.301
_diffrn_reflns_theta_min         3.744
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.010
_exptl_absorpt_correction_T_max  0.817
_exptl_absorpt_correction_T_min  0.661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2005'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_description       prism
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         8440
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0543
_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^)+(0.0492P)^2^+3.5909P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1293
_refine_ls_wR_factor_ref         0.1405
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5917
_reflns_number_total             8440
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6nj02052f2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
Adding full bibliography for 7055761--7055763.cif.

2018-01-30
Z value changed to be consistent with given formula
                 miguel
;
_cod_original_formula_units_Z    5
_cod_database_code               7055761
_shelx_estimated_absorpt_t_min   0.632
_shelx_estimated_absorpt_t_max   0.824
_shelxl_version_number           2013-4
_shelx_res_checksum              97259