Polymer building blocks: a CuCl2-bridged phosphazene dimer containing κ5N coordinated Cu(II) †
Ainscough, Eric W.; Brodie, Andrew M.; Depree, Craig V.; Journal of the Chemical Society, Dalton Transactions  (1999) 4123–; doi:10.1039/a908430d

data_7027829
_publ_section_title
;
 Polymer building blocks: a CuCl2-bridged phosphazene dimer containing
 \k5N coordinated Cu(II)&#x200A;&#x2020;
;
_journal_issue                   23
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4123
_journal_paper_doi               10.1039/a908430d
_journal_year                    1999
_chemical_formula_moiety         C60H48N18O12P6Cl10Cu5
_chemical_formula_sum            'C30 H24 Cl5 Cu2.5 N9 O6 P3'
_chemical_formula_weight         1035.59
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.145(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.205(6)
_cell_length_b                   20.141(4)
_cell_length_c                   17.587(4)
_cell_measurement_temperature    168(2)
_cell_volume                     8147(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      168(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            52215
_diffrn_reflns_theta_full        26.46
_diffrn_reflns_theta_max         26.46
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    1.797
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       wedge
_exptl_crystal_F_000             4140
_exptl_crystal_size_max          0.96
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.35
_refine_diff_density_max         1.353
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         8326
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.072
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0437P)^2^+22.6098P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0930
_reflns_number_gt                6782
_reflns_number_total             8326
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            908430dsup1.cif
_cod_data_source_block           cvdd
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C30 H24 Cl5 Cu2.50 N9 O6 P3'
_cod_database_code               7027829