Cyclocarbophosphazene-Containing Tetrameric Assemblies Formed by the Mediation of P-O-P and P-O-Cu Linkages
Vadapalli Chandrasekhar; Ramachandran Azhakar; Venkatasubbaiah Krishnan; Arunachalampillai Athimoolam; Balasubramanian Murugesa Pandian; Journal of the American Chemical Society 128 (2006) 6802–6803; doi:10.1021/ja061635m

data_4110627
_publ_section_title
;
 Cyclocarbophosphazene-Containing Tetrameric Assemblies Formed by the
 Mediation of P-O-P and P-O-Cu Linkages
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6802
_journal_page_last               6803
_journal_paper_doi               10.1021/ja061635m
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C25 H30 Cl4 Cu2 N14 O3 P2'
_chemical_formula_weight         905.45
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 98.329(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.9612(10)
_cell_length_b                   14.2852(10)
_cell_length_c                   16.8700(11)
_cell_measurement_temperature    100(2)
_cell_volume                     3567.5(4)
_computing_cell_refinement       'Bruker SMART V5.628'
_computing_data_collection       'Bruker SMART V5.628'
_computing_data_reduction        'Bruker SAINT+ V6.45'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL V6.14'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  '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     0.71069
_diffrn_reflns_av_R_equivalents  0.0901
_diffrn_reflns_av_sigmaI/netI    0.1233
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23602
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    1.634
_exptl_absorpt_correction_type   'Bruker SADABS V2.10'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_description       plate
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          .1
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .1
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.938
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         8789
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1233
_refine_ls_R_factor_gt           0.0694
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0724P)^2^+0.5934P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1485
_refine_ls_wR_factor_ref         0.1707
_reflns_number_gt                5389
_reflns_number_total             8789
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja061635msi20060417_074324_1.cif
_cod_data_source_block           compound3
_cod_original_cell_volume        3567(2)
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_database_code               4110627