N-Centered Hexazirconium Chloride Clusters: Excision and Redox Chemistry
Xiaobing Xie; Timothy Hughbanks; Inorganic Chemistry 41 (2002) 1824–1830; doi:10.1021/ic0107678

data_4317765
_publ_section_title
;
 N-Centered Hexazirconium Chloride Clusters: Excision and Redox Chemistry
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1824
_journal_page_last               1830
_journal_paper_doi               10.1021/ic0107678
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C108.4 H90 Cl18.8 N4 P6 Zr6'
_chemical_formula_weight         2848.24
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           15
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 116.882(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   33.1362(11)
_cell_length_b                   13.8161(4)
_cell_length_c                   28.3851(9)
_cell_measurement_temperature    110(2)
_cell_volume                     11590.8(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_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  0.0669
_diffrn_reflns_av_sigmaI/netI    0.1213
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            43363
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    1.084
_exptl_absorpt_correction_T_max  0.9478
_exptl_absorpt_correction_T_min  0.7029
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5672
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.765
_refine_diff_density_min         -1.053
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     646
_refine_ls_number_reflns         13876
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.1238
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0753P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1361
_refine_ls_wR_factor_ref         0.1607
_reflns_number_gt                7032
_reflns_number_total             13876
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0107678_2.cif
_cod_data_source_block           Compound2
_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 
;
_cod_original_cell_volume        11590.8(6)
_cod_original_sg_symbol_H-M      'P -1'
_cod_original_formula_sum        'C108.40 H90 Cl18.80 N4 P6 Zr6'
_cod_database_code               4317765