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_4348694
_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            'C24 H36 Cl6 N8 O2 P6'
_chemical_formula_weight         867.13
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                82.884(2)
_cell_angle_beta                 78.4340(18)
_cell_angle_gamma                87.426(2)
_cell_formula_units_Z            2
_cell_length_a                   11.2331(4)
_cell_length_b                   13.1126(5)
_cell_length_c                   13.3237(5)
_cell_measurement_reflns_used    9331
_cell_measurement_temperature    173.(2)
_cell_measurement_theta_max      28.0080
_cell_measurement_theta_min      2.1796
_cell_volume                     1907.45(12)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_av_unetI/netI     0.0629
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            34817
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.56
_diffrn_source                   ImuS
_exptl_absorpt_coefficient_mu    0.739
_exptl_absorpt_correction_T_max  0.92
_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    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.267
_exptl_crystal_size_mid          0.242
_exptl_crystal_size_min          0.122
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.547
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         9487
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0458
_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^)+(0.0372P)^2^+1.4750P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1205
_reflns_number_gt                6926
_reflns_number_total             9487
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01533_si_001.cif
_cod_data_source_block           I
_cod_database_code               4348694