Structural, magnetic and DFT studies of a hydroxide-bridged [Cr8] wheel.
Christian, Paul; Rajaraman, Gopalan; Harrison, Andrew; McDouall, Joseph J. W.; Raftery, James T.; Winpenny, Richard E. P.; Dalton transactions (Cambridge, England : 2003)  (2004) 1511–1512; doi:10.1039/b404031g

data_7014227
_publ_section_title
;
 Structural, magnetic and DFT studies of a hydroxide-bridged [Cr8]
 wheel.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1511
_journal_page_last               1512
_journal_paper_doi               10.1039/b404031g
_journal_year                    2004
_chemical_formula_sum            'C80 H144 Cr8 N0 O40'
_chemical_formula_weight         2170.02
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 109.617(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.081(4)
_cell_length_b                   17.012(3)
_cell_length_c                   30.995(5)
_cell_measurement_reflns_used    5700
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.9385
_cell_measurement_theta_min      2.2185
_cell_volume                     12457(4)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1152
_diffrn_reflns_av_sigmaI/netI    0.1303
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            97660
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.738
_exptl_absorpt_correction_T_max  0.8666
_exptl_absorpt_correction_T_min  0.7095
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             4576
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.746
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     936
_refine_ls_number_reflns         25455
_refine_ls_number_restraints     169
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.2094
_refine_ls_R_factor_gt           0.1119
_refine_ls_shift/su_max          0.177
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3261
_refine_ls_wR_factor_ref         0.3746
_reflns_number_gt                9817
_reflns_number_total             25455
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b404031g.txt
_cod_data_source_block           s1654n_res
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        12458(4)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7014227