The crystal structure of PbLu3Nb6Cl15O6, a new oxychloride based on discrete Nb6Cl12O6 units
Gulo, Fakhili; Roisnel, Thierry; Perrin, Christiane; Journal of Materials Chemistry 11 (2001) 1237–; doi:10.1039/b008609f

data_7204050
_publ_section_title
;
 The crystal structure of PbLu3Nb6Cl15O6, a new oxychloride based on
 discrete Nb6Cl12O6 units
;
_journal_issue                   4
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1237
_journal_paper_doi               10.1039/b008609f
_journal_volume                  11
_journal_year                    2001
_chemical_formula_sum            'Cl15 Lu3 Nb6 O6 Pb'
_chemical_formula_weight         1917.31
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           201
_symmetry_space_group_name_Hall  '-P 2ab 2bc 3'
_symmetry_space_group_name_H-M   'P n -3 :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.8327(4)
_cell_length_b                   13.8327(4)
_cell_length_c                   13.8327(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2646.80(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.882
_diffrn_measured_fraction_theta_max 0.882
_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    0.0177
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       1
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            980
_diffrn_reflns_theta_full        27.08
_diffrn_reflns_theta_max         27.08
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    21.436
_exptl_crystal_density_diffrn    4.812
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3376
_refine_diff_density_max         1.881
_refine_diff_density_min         -1.316
_refine_diff_density_rms         0.251
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         980
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w==1/[\s^2^(Fo^2^)+(0.0406P)^2^+15.3881P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0726
_reflns_number_gt                879
_reflns_number_total             980
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b008609f.txt
_cod_data_source_block           pblu
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w==1/[\s^2^(Fo^2^)+(0.0406P)^2^+15.3881P] 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^)+(0.0406P)^2^+15.3881P] where
P==(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               7204050