[(Zr6B)Cl11-xI2+x] (0 <=x<= 6): A New Mixed-Halide Structure with Zigzag Chains of Clusters in Multiply Twinned Crystals
Martin Köckerling; Johannes B. Willems; Paul D. Boyle; Inorganic Chemistry 40 (2001) 1439–1444; doi:10.1021/ic991359v

data_4319479
_publ_contact_author
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Dr. Martin K\"ockerling
Universit\"at Duisburg
FB 6 - Festk\"orperchemie
Lotharstr. 1
47057 Duisburg
Germany
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_publ_contact_author_email       hi356ko@uni-duisburg.de
_publ_contact_author_fax         intl-code-(0)203-379-2110
_publ_contact_author_phone       intl-code-(0)203-379-1715
_publ_section_title
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 [(Zr6B)Cl11-xI2+x] (0 <=x<= 6): A New Mixed-Halide Structure with Zigzag
 Chains of Clusters in Multiply Twinned Crystals
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1439
_journal_page_last               1444
_journal_paper_doi               10.1021/ic991359v
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         'B Cl6.43 I6.80 Zr6'
_chemical_formula_sum            'B Cl6.43 I6.8 Zr6'
_chemical_formula_weight         1632.92
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             'may- 2-1999'
_audit_creation_method           'ct.exe (M. K\"ockerling, 1996)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.365(2)
_cell_length_b                   15.485(3)
_cell_length_c                   13.405(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      41.818
_cell_measurement_theta_min      4.214
_cell_volume                     2566.7(8)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens XSCANS'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS (Sheldrick, 1990'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '\w 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  0.017
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3731
_diffrn_reflns_theta_max         27.0
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    11.182
_exptl_absorpt_correction_T_max  0.9760
_exptl_absorpt_correction_T_min  0.7820
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.189
_exptl_crystal_description       block
_exptl_crystal_F_000             2854
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.15
_refine_diff_density_min         -0.9
_refine_ls_extinction_coef       0.00030(3)
_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   1.016
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         1286
_refine_ls_number_restraints     1
_refine_ls_R_factor_gt           0.062
_refine_ls_shift/esd_max         0.0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0395P)^2^+35.30P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1422
_reflns_number_gt                1286
_reflns_number_total             2790
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic991359v.cif
_cod_data_source_block           BCl6.43I6.80Zr6
_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^)+(0.0395P)^2^+35.30P] 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^)+(0.0395P)^2^+35.30P] 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        'B Cl6.43 I6.80 Zr6'
_cod_database_code               4319479