Synthesis and structural and magnetic characterisation of cobalt(ii)‒sodium phosphonate cage compounds
Langley, Stuart; Helliwell, Madeleine; Sessoli, Roberta; Teat, Simon J.; Winpenny, Richard E. P.; Dalton Transactions  (2009) 3102–3110; doi:10.1039/b819976k

data_7001035
_publ_section_title
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 Synthesis and structural and magnetic characterisation of
 cobalt(ii)--sodium phosphonate cage compounds
;
_journal_issue                   16
_journal_name_full               'Dalton Transactions'
_journal_page_first              3102
_journal_page_last               3110
_journal_paper_doi               10.1039/b819976k
_journal_year                    2009
_chemical_formula_sum            'C91 H82 Cl15 Co12 F3 N15 O28 P'
_chemical_formula_weight         3160.60
_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
_cell_angle_alpha                91.5620(10)
_cell_angle_beta                 100.3250(10)
_cell_angle_gamma                101.3280(10)
_cell_formula_units_Z            2
_cell_length_a                   14.7152(9)
_cell_length_b                   15.1602(9)
_cell_length_c                   27.1550(17)
_cell_measurement_reflns_used    9022
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      2.465
_cell_measurement_theta_min      26.366
_cell_volume                     5831.4(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_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  0.0171
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            33572
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    2.097
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocK
_exptl_crystal_F_000             3156
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.410
_refine_diff_density_min         -1.450
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1601
_refine_ls_number_reflns         23033
_refine_ls_number_restraints     375
_refine_ls_restrained_S_all      0.905
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0518P)^2^+12.5721P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0907
_reflns_number_gt                20031
_reflns_number_total             23033
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b819976k.txt
_cod_data_source_block           repw61abs
_cod_depositor_comments
;
The following automatic conversions were performed:
'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to 'constr'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7001035