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_4110628
_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            'C14.5 H17.5 Br Cu N8 O1.5 P'
_chemical_formula_weight         502.29
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           84
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4c'
_symmetry_space_group_name_H-M   'P 42/m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.930(3)
_cell_length_b                   19.930(3)
_cell_length_c                   14.509(4)
_cell_measurement_temperature    100(2)
_cell_volume                     5763(2)
_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 SAINT+ V6.45'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0643
_diffrn_reflns_av_sigmaI/netI    0.0690
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            38544
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    2.217
_exptl_absorpt_correction_type   'Bruker SADABS V2.10'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_description       parallelopiped
_exptl_crystal_F_000             2012
_exptl_crystal_size_max          .1
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .1
_refine_diff_density_max         1.340
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.900
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         7474
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.900
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0917P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1482
_refine_ls_wR_factor_ref         0.1623
_reflns_number_gt                3730
_reflns_number_total             7474
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja061635msi20060417_074324_2.cif
_cod_data_source_block           compound4
_cod_original_cell_volume        5763(18)
_cod_original_formula_sum        'C14.50 H17.50 Br Cu N8 O1.50 P'
_cod_database_code               4110628