Bis(μ-4,4;6,6-bis(biphenyl-2,2'-diyldioxy)-2,2-bis{2-[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]phenoxy}cyclotriphosphazene)di-μ-chlorido-bis[chloridocopper(II)]
Wu, Xiang-Wen; Wang, Xiao-Yan; Ma, Jian-Ping; Dong, Yu-Bin; Acta Crystallographica Section E 68 (2012) m648–m649; doi:10.1107/S1600536812016285

data_2234847
_publ_section_title
;
 Bis(\m-4,4;6,6-bis(biphenyl-2,2'-diyldioxy)-2,2-bis{2-[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]phenoxy}cyclotriphosphazene)di-\m-chlorido-bis[chloridocopper(II)]
;
_journal_coeditor_code           XU5503
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m648
_journal_page_last               m649
_journal_paper_doi               10.1107/S1600536812016285
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu2 Cl4 (C50 H32 N9 O8 P3)2]'
_chemical_formula_moiety         'C100 H64 Cl4 Cu2 N18 O16 P6'
_chemical_formula_sum            'C100 H64 Cl4 Cu2 N18 O16 P6'
_chemical_formula_weight         2228.39
_chemical_name_systematic
;
Bis(\m-4,4;6,6-bis(biphenyl-2,2'-diyldioxy)-2,2-bis{2-[5-(pyridin-4-yl)-1,3,4-
oxadiazol-2-yl]phenoxy}cyclotriphosphazene)di-\m-chlorido-
bis[chloridocopper(II)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.401(7)
_cell_angle_beta                 81.984(7)
_cell_angle_gamma                89.844(7)
_cell_formula_units_Z            1
_cell_length_a                   10.554(5)
_cell_length_b                   14.486(7)
_cell_length_c                   15.551(8)
_cell_measurement_reflns_used    2838
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.655
_cell_measurement_theta_min      2.199
_cell_volume                     2347(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       '\f and \w 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  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0646
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12440
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.750
_exptl_absorpt_correction_T_max  0.9424
_exptl_absorpt_correction_T_min  0.7793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1134
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.478
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         8593
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0562
_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^)+(0.0629P)^2^+0.7991P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1387
_reflns_number_gt                6217
_reflns_number_total             8593
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5503.cif
_cod_data_source_block           I
_cod_database_code               2234847
_cod_database_fobs_code          2234847