Changing cage structures through inter-ligand repulsions
Graham, Alasdair; Meier, Stephanie; Parsons, Simon; Winpenny, Richard E. P.; Chemical Communications  (2000) 811–; doi:10.1039/b000385i

data_7110849
_publ_section_title
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 Changing cage structures through inter-ligand repulsions
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_journal_issue                   10
_journal_name_full               'Chemical Communications'
_journal_page_first              811
_journal_paper_doi               10.1039/b000385i
_journal_year                    2000
_chemical_formula_moiety
;
[Co10(OH)6(tpa)6(mhp)6(Hmhp)3(HCO3)3].MeOH.2H2O
;
_chemical_formula_sum            'C178 H164 Co10 N9 O39'
_chemical_formula_weight         3642.48
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           167
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   19.054(3)
_cell_length_b                   19.054(3)
_cell_length_c                   81.851(16)
_cell_measurement_reflns_used    48
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     25735(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.295
_diffrn_measured_fraction_theta_max 0.295
_diffrn_measurement_method       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  0.1312
_diffrn_reflns_av_sigmaI/netI    0.1088
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       78
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            9949
_diffrn_reflns_theta_full        20.06
_diffrn_reflns_theta_max         20.06
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    1.019
_exptl_absorpt_correction_T_max  0.768
_exptl_absorpt_correction_T_min  0.713
_exptl_absorpt_correction_type   'Psi Scans'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             11262
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.814
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         2679
_refine_ls_number_restraints     360
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1299
_refine_ls_R_factor_gt           0.0715
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1187P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1790
_refine_ls_wR_factor_ref         0.2127
_reflns_number_gt                1620
_reflns_number_total             2679
_reflns_threshold_expression     2sigma(I)
_cod_data_source_file            b000385isup1.cif
_cod_data_source_block           rh_co4
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1187P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1187P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        25737(7)
_cod_original_sg_symbol_H-M      R-3c
_cod_database_code               7110849