Excision of Zirconium Iodide Clusters from Highly Cross-Linked Solids
Xiaobing Xie; Jamie N. Jones; Timothy Hughbanks; Inorganic Chemistry 40 (2001) 522–527; doi:10.1021/ic000651w

data_4319202
_publ_section_title
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 Excision of Zirconium Iodide Clusters from Highly Cross-Linked Solids
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              522
_journal_page_last               527
_journal_paper_doi               10.1021/ic000651w
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'B H36 I13 O17.7 Zr6'
_chemical_formula_weight         2527.32
_chemical_name_systematic
; 
 ? 
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.5920(10)
_cell_angle_beta                 79.0840(10)
_cell_angle_gamma                77.6840(10)
_cell_formula_units_Z            2
_cell_length_a                   10.2858(7)
_cell_length_b                   11.3045(8)
_cell_length_c                   20.8078(15)
_cell_measurement_temperature    110(2)
_cell_volume                     2282.3(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10224
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    10.158
_exptl_absorpt_correction_T_max  0.9052
_exptl_absorpt_correction_T_min  0.1567
_exptl_crystal_colour            plate
_exptl_crystal_density_diffrn    3.678
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Dark_red
_exptl_crystal_F_000             2223
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.01
_refine_diff_density_max         5.299
_refine_diff_density_min         -3.144
_refine_diff_density_rms         0.479
_refine_ls_extinction_coef       0.00008(6)
_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_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         10224
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0560
_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^)+(0.1063P)^2^+36.3927P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1536
_refine_ls_wR_factor_ref         0.1609
_reflns_number_gt                8665
_reflns_number_total             10224
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000651w_1.cif
_cod_data_source_block           Compound1
_cod_depositor_comments
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The following automatic conversions were performed:

'_cell_measurement_temperature' value '110(2)K' was changed to
'110(2)' - the value should be numeric and without a unit
designator.

'_diffrn_ambient_temperature' value '110(2)K' was
changed to '110(2)' - the value should be numeric and without a unit
designator.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'Triclinc' was replaced with
'triclinic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'H36 B I13 O17.70 Zr6'
_cod_database_code               4319202