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_7031265
_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         'C27 H49 Cu I N6 P2, I'
_chemical_formula_sum            'C27 H49 Cu I2 N6 P2'
_chemical_formula_weight         837.00
_chemical_name_systematic
;
Iodo(2,2'-bipyridine-\kN:\kN')(1,3-di-<i>tert</i>-
butyl-2,4-bis(<i>tert</i>-butylamino)-2-methyl-[1,3,2,4]
diazadiphosphetidin-2-ium-\kP)copper(I) Iodide 
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.1715(6)
_cell_length_b                   14.6142(6)
_cell_length_c                   16.8817(7)
_cell_measurement_reflns_used    9771
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.79
_cell_volume                     3496.3(3)
_computing_cell_refinement       'Bruker <i>APEX2</i> (Bruker, 2006)'
_computing_data_collection       'Bruker <i>APEX2</i> (Bruker, 2006)'
_computing_data_reduction        'Bruker <i>SAINT</i> (Bruker, 2006a)'
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0531
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            61743
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        28.300
_diffrn_reflns_theta_max         28.323
_diffrn_reflns_theta_min         2.337
_exptl_absorpt_coefficient_mu    2.508
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.147
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.126
_exptl_transmission_factor_max   0.743
_exptl_transmission_factor_min   0.697
_refine_diff_density_max         2.502
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.48(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         8681
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0379
_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^)+(0.0297P)^2^+11.6297P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0869
_reflns_Friedel_coverage         0.806
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                7987
_reflns_number_total             8681
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt00801d2.cif
_cod_data_source_block           msb371_0m
_cod_database_code               7031265
_shelx_estimated_absorpt_t_min   0.709
_shelx_estimated_absorpt_t_max   0.743
_shelxl_version_number           2013-4
_shelx_res_checksum              25517