Isomerisation, Reactivity and Coordination Chemistry of a New Hybrid, Multi-functional Phosphazane
Plajer, Alexander; Bold, Kevin; Rizzuto, Felix J.; García-Rodríguez, Raúl; Ronson, Tanya; Wright, Dominic S.; Dalton Trans.  (2017) –; doi:10.1039/C7DT03074F

data_7044189
_publ_section_title
;
 Isomerisation, Reactivity and Coordination Chemistry of a New Hybrid,
 Multi-functional Phosphazane
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT03074F
_journal_year                    2017
_chemical_formula_moiety         'C12 H29 N3 P2 S'
_chemical_formula_sum            'C12 H29 N3 P2 S'
_chemical_formula_weight         309.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-06-20 deposited with the CCDC.
2017-09-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.388(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.1254(14)
_cell_length_b                   9.8130(6)
_cell_length_c                   20.1672(14)
_cell_measurement_reflns_used    9670
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      133.844
_cell_measurement_theta_min      8.798
_cell_volume                     3598.2(4)
_computing_cell_refinement       'Bruker APEX3'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker APEX3'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_unetI/netI     0.0592
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6102
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        66.816
_diffrn_reflns_theta_max         66.816
_diffrn_reflns_theta_min         4.399
_exptl_absorpt_coefficient_mu    3.190
_exptl_absorpt_correction_T_max  0.752817
_exptl_absorpt_correction_T_min  0.481848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   TWINABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_description       plate
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         6102
_refine_ls_number_restraints     302
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0761
_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^)+15.7765P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1486
_refine_ls_wR_factor_ref         0.1644
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5119
_reflns_number_total             6102
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt03074f2.cif
_cod_data_source_block           twin5
_cod_database_code               7044189
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.503
_shelx_estimated_absorpt_t_max   0.883
_shelx_res_checksum              57