Unexpected Ring Expansion of a Four-Membered Cyclophosphazane.
Beşli, Serap; Mutlu Balcı, Ceylan; Cantürk, Hakan; Doğan, Semih; Yuksel, Fatma; Allen, Christopher W.; Inorganic chemistry 55 (2016) 7832–7834; doi:10.1021/acs.inorgchem.6b01533

data_4348693
_publ_section_title
;
 Unexpected Ring Expansion of a Four-Membered Cyclophosphazane.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7832
_journal_page_last               7834
_journal_paper_doi               10.1021/acs.inorgchem.6b01533
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C17 H30 Cl6 F6 N8 O2 P6'
_chemical_formula_weight         891.01
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.5600(9)
_cell_length_b                   29.075(3)
_cell_length_c                   21.4073(18)
_cell_measurement_reflns_used    9954
_cell_measurement_temperature    173.(2)
_cell_measurement_theta_max      26.0558
_cell_measurement_theta_min      2.4438
_cell_volume                     7195.1(11)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0835
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            109341
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.40
_diffrn_source                   ImuS
_exptl_absorpt_coefficient_mu    0.809
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.261
_exptl_crystal_size_min          0.245
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.365
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         8997
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0587
_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^)+(0.0120P)^2^+17.6786P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1119
_reflns_number_gt                6583
_reflns_number_total             8997
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01533_si_001.cif
_cod_data_source_block           I
_cod_original_cell_volume        7195.1(10)
_cod_database_code               4348693