Chloroaluminate Ionic Liquids as Reagents for Isolating Soluble Hexanuclear Zirconium Halide Cluster Compounds
Dong Sun; Timothy Hughbanks; Inorganic Chemistry 39 (2000) 1964–1968; doi:10.1021/ic9913785

data_4320911
_publ_section_title
;
 Chloroaluminate Ionic Liquids as Reagents for Isolating Soluble
 Hexanuclear Zirconium Halide Cluster Compounds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1964
_journal_page_last               1968
_journal_paper_doi               10.1021/ic9913785
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C25 H44 Cl18 N8 Zr6'
_chemical_formula_weight         1641.47
_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
_cell_angle_alpha                98.0050(10)
_cell_angle_beta                 98.635(2)
_cell_angle_gamma                113.026(2)
_cell_formula_units_Z            2
_cell_length_a                   11.7700(2)
_cell_length_b                   11.8965(4)
_cell_length_c                   20.9720(7)
_cell_measurement_temperature    213(2)
_cell_volume                     2607.92(14)
_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  0.0911
_diffrn_reflns_av_sigmaI/netI    0.2638
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            17133
_diffrn_reflns_theta_max         26.51
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    2.113
_exptl_crystal_density_diffrn    2.175
_exptl_crystal_F_000             1664
_refine_diff_density_max         0.933
_refine_diff_density_min         -0.997
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.741
_refine_ls_goodness_of_fit_obs   0.984
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         10335
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      0.740
_refine_ls_restrained_S_obs      0.981
_refine_ls_R_factor_all          0.1638
_refine_ls_R_factor_obs          0.0504
_refine_ls_shift/esd_max         -1.430
_refine_ls_shift/esd_mean        0.053
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0953
_refine_ls_wR_factor_obs         0.0764
_reflns_number_observed          4067
_reflns_number_total             10335
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9913785_1.cif
_cod_data_source_block           Im4Zr6CCl18
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0000P)^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^)+(0.0000P)^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        2607.92(13)
_cod_database_code               4320911