Di- and trinuclear complexes derived from hexakis(2-pyridyloxy)cyclotriphosphazene. Unusual P-O bond cleavage in the formation of [{(L'CuCl)2(Co(NO3)}Cl] (L' = N3P3(OC5H4N)5(O)).
Chandrasekhar, Vadapalli; Pandian, Balasubramanian Murugesa; Azhakar, Ramachandran; Inorganic chemistry 45 (2006) 3510–3518; doi:10.1021/ic0517467

data_4350127
_publ_section_title
;
 Di- and trinuclear complexes derived from
 hexakis(2-pyridyloxy)cyclotriphosphazene. Unusual P-O bond cleavage in
 the formation of [{(L'CuCl)2(Co(NO3)}Cl] (L' = N3P3(OC5H4N)5(O)).
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3510
_journal_page_last               3518
_journal_paper_doi               10.1021/ic0517467
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C33 H32 Cl10 Cu N9 O7 P3 Zn'
_chemical_formula_weight         1243.00
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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           SHELXTL
_cell_angle_alpha                114.4740(10)
_cell_angle_beta                 108.7240(10)
_cell_angle_gamma                96.4470(10)
_cell_formula_units_Z            2
_cell_length_a                   12.3771(8)
_cell_length_b                   14.5180(10)
_cell_length_c                   15.8869(11)
_cell_measurement_temperature    100(2)
_cell_volume                     2359.0(3)
_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 0.955
_diffrn_measured_fraction_theta_max 0.955
_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  0.0189
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15843
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    1.683
_exptl_absorpt_correction_type   'Bruker SADABS'
_exptl_crystal_colour            Paleblue
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelopiped
_exptl_crystal_F_000             1246
_exptl_crystal_size_max          .1
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .1
_refine_diff_density_max         1.844
_refine_diff_density_min         -1.575
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         11241
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0505
_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^)+(0.0828P)^2^+4.2915P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1380
_refine_ls_wR_factor_ref         0.1432
_reflns_number_gt                9659
_reflns_number_total             11241
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0517467si20060226_015005.cif
_cod_data_source_block           Compound_2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4350127