A New Quasi-One-Dimensional Niobium Oxychloride Cluster Compound Cs2Ti4Nb6Cl18O6: Structural Effects of Ligand Combination
Ekaterina V. Anokhina; Cynthia S. Day; Abdessadek Lachgar; Inorganic Chemistry 40 (2001) 5072–5076; doi:10.1021/ic010392q

data_4320308
_publ_contact_author_address
;
    Department of Chemistry, 
    Wake Forest University, 
    Winston-Salem, NC 27109
;
_publ_contact_author_email       lachgar@wfu.edu
_publ_contact_author_fax         '(336) 758-4656'
_publ_contact_author_name        'Abdessadek Lachgar'
_publ_contact_author_phone       '(336) 758-4676'
_publ_section_title
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 A New Quasi-One-Dimensional Niobium Oxychloride Cluster Compound
 Cs2Ti4Nb6Cl18O6: Structural Effects of Ligand Combination
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5072
_journal_page_last               5076
_journal_paper_doi               10.1021/ic010392q
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'Cl18 Cs2 Nb6 O6 Ti4'
_chemical_formula_weight         1748.98
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           163
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_symmetry_space_group_name_Hall  '-P 3 2c'
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_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   11.1903(7)
_cell_length_b                   11.1903(7)
_cell_length_c                   15.600(2)
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_cell_measurement_temperature    298(2)
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_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'ATOMS for Windows'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker 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  0.0979
_diffrn_reflns_av_sigmaI/netI    0.1062
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_diffrn_reflns_limit_h_min       -1
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_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        0
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_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.405
_exptl_absorpt_correction_T_max  0.9250
_exptl_absorpt_correction_T_min  0.7433
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
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_exptl_crystal_description       needle
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_exptl_crystal_size_min          0.03
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0127P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0686
_refine_ls_wR_factor_gt          0.0556
_reflns_number_observed          727
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_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic010392q.cif
_cod_data_source_block           cs2ti4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
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^)+(0.0127P)^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^)+(0.0127P)^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        1691.7(3)
_cod_database_code               4320308