Synthesis and structural and magnetic characterisation of cobalt(ii) complexes of mixed phosphonate-antimonate ligands.
Ali, Shoaib; Muryn, Christopher A.; Tuna, Floriana; Winpenny, Richard E. P.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 9588–9597; doi:10.1039/c0dt00482k

data_7026515
_publ_section_title
;
 Synthesis and structural and magnetic characterisation of cobalt(ii)
 complexes of mixed phosphonate-antimonate ligands.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9588
_journal_page_last               9597
_journal_paper_doi               10.1039/c0dt00482k
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C64 H54 Cl4 Co2 N2 O20 P4 Sb4'
_chemical_formula_weight         2041.63
_chemical_name_systematic
;
?
;
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.288(2)
_cell_angle_beta                 87.421(2)
_cell_angle_gamma                69.051(3)
_cell_formula_units_Z            2
_cell_length_a                   12.6584(4)
_cell_length_b                   13.8300(4)
_cell_length_c                   24.5262(6)
_cell_measurement_reflns_used    10428
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.4601
_cell_measurement_theta_min      2.7124
_cell_volume                     3924.6(2)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET)
(compiled Apr 27 2007,17:53:11)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET)
(compiled Apr 27 2007,17:53:11)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET)
(compiled Apr 27 2007,17:53:11)
;
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3367
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'Oxford Diffraction XCalibur 2'
_diffrn_measurement_method       'phi and omega'
_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  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0823
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            25361
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         4.10
_exptl_absorpt_coefficient_mu    2.054
_exptl_absorpt_correction_T_max  0.8209
_exptl_absorpt_correction_T_min  0.4938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET)
(compiled Apr 27 2007,17:53:11)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1996
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.937
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     989
_refine_ls_number_reflns         15034
_refine_ls_number_restraints     367
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0779P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1376
_reflns_number_gt                9997
_reflns_number_total             15034
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00482k.txt
_cod_data_source_block           tri1068
_cod_original_cell_volume        3924.61(19)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7026515