Trinucleating Bipyridyl Ligands; Synthesis and Structure of Cobalt-Benzoquinone Complex of Cyclotriphosphazenes Bearing Dioxybipyridine Groups
Ok-Sang Jung; Yong Tae Kim; Young-A Lee; Yun Ju Kim; Hee K. Chae; Inorganic Chemistry 38 (1999) 5457–5460; doi:10.1021/ic990215d

data_4322378
_publ_section_title
;
 Trinucleating Bipyridyl Ligands; Synthesis and Structure of
 Cobalt-Benzoquinone Complex of Cyclotriphosphazenes Bearing
 Dioxybipyridine Groups
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5457
_journal_page_last               5460
_journal_paper_doi               10.1021/ic990215d
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C38 H28 Cl2 N9 O6 P3'
_chemical_formula_weight         870.50
_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                 106.556(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.982(3)
_cell_length_b                   18.921(3)
_cell_length_c                   10.4381(15)
_cell_measurement_temperature    293(2)
_cell_volume                     4161.4(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.704
_diffrn_measured_fraction_theta_max 0.704
_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  0.0495
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2637
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.328
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1784
_refine_diff_density_max         1.249
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         2578
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0759
_refine_ls_shift/su_max          2.162
_refine_ls_shift/su_mean         0.162
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1526P)^2^+10.2816P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2127
_refine_ls_wR_factor_ref         0.2145
_reflns_number_gt                2532
_reflns_number_total             2578
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic990215d.cif
_cod_data_source_block           C38H28Cl2N9O6P3
_cod_original_cell_volume        4161.5(10)
_cod_database_code               4322378