Reduced Zirconium Halide Clusters in Aqueous Solution
Xiaobing Xie; Timothy Hughbanks; Inorganic Chemistry 39 (2000) 555–561; doi:10.1021/ic9908423

data_4300111
_publ_section_title
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Reduced Zirconium Halide Clusters in Aqueous Solution
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              555
_journal_page_last               561
_journal_paper_doi               10.1021/ic9908423
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'Be Cl18 H53 O24 Zr6'
_chemical_formula_weight         1631.85
_space_group_IT_number           229
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4 2 3'
_symmetry_space_group_name_H-M   'I m -3 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.8956(4)
_cell_length_b                   13.8956(4)
_cell_length_c                   13.8956(4)
_cell_measurement_temperature    213(2)
_cell_volume                     2683.07(13)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_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  0.0647
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8464
_diffrn_reflns_theta_max         27.68
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    2.075
_exptl_absorpt_correction_T_max  0.98504
_exptl_absorpt_correction_T_min  0.90489
_exptl_absorpt_correction_type   multiscan
_exptl_crystal_colour            dark_red
_exptl_crystal_density_diffrn    2.020
_exptl_crystal_description       plate
_exptl_crystal_F_000             1590
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       0.00049(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.078
_refine_ls_goodness_of_fit_obs   1.185
_refine_ls_matrix_type           full
_refine_ls_number_parameters     19
_refine_ls_number_reflns         342
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_restrained_S_obs      1.185
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_obs          0.0245
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0388P)^2^+2.7732P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0734
_refine_ls_wR_factor_obs         0.0687
_reflns_number_observed          253
_reflns_number_total             342
_reflns_observed_criterion       >2sigma(I)
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0388P)^2^+2.7732P] 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^)+(0.0388P)^2^+2.7732P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_formula_sum        'H53 Be Cl18 O24 Zr6'
_cod_database_code               4300111