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_7026510
_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            'C62 H68 Cl4 Co2 N4 O23 P4 Sb4'
_chemical_formula_weight         2107.74
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
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_cell_angle_alpha                90.00
_cell_angle_beta                 101.140(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.3131(12)
_cell_length_b                   11.9629(4)
_cell_length_c                   22.1246(9)
_cell_measurement_reflns_used    7610
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      2.7304
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_computing_cell_refinement
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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
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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
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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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0298
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_diffrn_reflns_limit_h_max       35
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_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14819
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         4.15
_exptl_absorpt_coefficient_mu    2.200
_exptl_absorpt_correction_T_max  0.8100
_exptl_absorpt_correction_T_min  0.5582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.31 (release 08-01-2009 CrysAlis171 .NET)
(compiled Jan 8 2009,16:24:04)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.904
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needles
_exptl_crystal_F_000             4152
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.165
_refine_diff_density_min         -0.646
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         7499
_refine_ls_number_restraints     127
_refine_ls_restrained_S_all      0.898
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0270
_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^)+(0.0221P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0519
_refine_ls_wR_factor_ref         0.0536
_reflns_number_gt                5498
_reflns_number_total             7499
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00482k.txt
_cod_data_source_block           mono1394
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7026510