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_7031264
_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         'C34 H82 Cu2 I3 N8 P4, C2 H3 N, I'
_chemical_formula_sum            'C36 H85 Cu2 I4 N9 P4'
_chemical_formula_weight         1402.68
_chemical_name_systematic
;
\m-Triiodobis(1,3-di(<i>tert</i>-butyl)-2,4-bis(<i>tert</i>-
butylamino)-2-methyl-[1,3,2,4]diazadiphosphetidin-
2-ium)-\k-P dicopper(I) iodide acetonitrile solvate 
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 95.847(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3950(7)
_cell_length_b                   29.9149(18)
_cell_length_c                   17.8929(11)
_cell_measurement_reflns_used    4622
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.74
_cell_measurement_theta_min      2.39
_cell_volume                     5535.1(6)
_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 0.998
_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  0.0959
_diffrn_reflns_av_unetI/netI     0.0620
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            30384
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
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_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2005a)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2776
_exptl_crystal_size_max          0.201
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.058
_exptl_transmission_factor_max   0.838
_exptl_transmission_factor_min   0.684
_refine_diff_density_max         1.969
_refine_diff_density_min         -0.859
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         26164
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0362
_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^)+(0.0311P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                19149
_reflns_number_total             26164
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_database_code               7031264
_shelx_estimated_absorpt_t_min   0.570
_shelx_estimated_absorpt_t_max   0.838
_shelxl_version_number           2013-3
_shelx_res_checksum              95676