Quaternization and oxidation reactions of cyclodiphosphazane derivatives and their copper(i) and gold(i) complexes.
Balakrishna, Maravanji S.; Suresh, Devarajan; Ananthnag, Guddekoppa S.; Mague, Joel T.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 8835–8848; doi:10.1039/c4dt00801d

data_7031263
_publ_section_title
;
 Quaternization and oxidation reactions of cyclodiphosphazane derivatives
 and their copper(i) and gold(i) complexes.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8835
_journal_page_last               8848
_journal_paper_doi               10.1039/c4dt00801d
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C18 H44 N4 O2 P2 Se2, 2(I), H2 O'
_chemical_formula_sum            'C18 H46 I2 N4 O3 P2 Se2'
_chemical_formula_weight         840.25
_chemical_name_systematic
;
 1,3-Di-<i>tert</i>-butyl-2,4-diselenoxy-2\l^5^,4\l^5^-
[1,3,2,4]diazadiphosphetidin-2,4-di(yloxyethyl
trimethylammonium) Iodode Hydrate 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 94.6320(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.1752(9)
_cell_length_b                   14.2395(11)
_cell_length_c                   36.578(3)
_cell_measurement_reflns_used    8491
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.20
_cell_volume                     6320.8(9)
_computing_cell_refinement       'Bruker <i>SMART</i> (Bruker, 2000)'
_computing_data_collection       'Bruker <i>SMART</i> (Bruker, 2000)'
_computing_data_reduction        'Bruker </i>SAINT</i> (Bruker, 2004)'
_computing_molecular_graphics    '<i>DIAMOND</i> (Brandenburg & Putz, 2012)'
_computing_publication_material  'Bruker <i>SHELXTL</i> (Bruker, 2000a)'
_computing_structure_refinement  '<i>SHELXL-2013</i> (Sheldrick, 2013)'
_computing_structure_solution    '<i>SHELXS-97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker-AXS Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0370
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            55219
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        28.310
_diffrn_reflns_theta_max         28.319
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_exptl_absorpt_correction_T_max  0.69
_exptl_absorpt_correction_T_min  0.44
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_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3280
_exptl_crystal_size_max          0.221
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.089
_exptl_transmission_factor_max   0.69
_exptl_transmission_factor_min   0.44
_refine_diff_density_max         1.877
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         7868
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0250
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0234P)^2^+15.7114P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0568
_refine_ls_wR_factor_ref         0.0579
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7232
_reflns_number_total             7868
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt00801d2.cif
_cod_data_source_block           msb319
_cod_original_cell_volume        6320.8(8)
_cod_database_code               7031263
_shelx_estimated_absorpt_t_min   0.442
_shelx_estimated_absorpt_t_max   0.694
_shelxl_version_number           2013-3
_shelx_res_checksum              27409