New luminescent solids in the Ln-W(Mo)-Te-O-(Cl) systems.
Jiang, Hai-Long; Ma, En; Mao, Jiang-Gao; Inorganic chemistry 46 (2007) 7012–7023; doi:10.1021/ic700793n

data_4339944
_publ_section_title
;
 New luminescent solids in the Ln-W(Mo)-Te-O-(Cl) systems.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7012
_journal_page_last               7023
_journal_paper_doi               10.1021/ic700793n
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'Cl3 Nd5 O23 Te7 W'
_chemical_formula_weight         2272.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.866(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.635(3)
_cell_length_b                   18.211(6)
_cell_length_c                   18.217(9)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4719
_cell_measurement_theta_min      2.2366
_cell_volume                     2514.7(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Saturn70 CCD'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0461
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9935
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        <1.0%
_exptl_absorpt_coefficient_mu    23.065
_exptl_absorpt_correction_T_max  0.7945
_exptl_absorpt_correction_T_min  0.3032
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            'light purple'
_exptl_crystal_density_diffrn    6.003
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3892
_exptl_crystal_size_max          0.1600
_exptl_crystal_size_mid          0.0200
_exptl_crystal_size_min          0.0200
_refine_diff_density_max         1.854
_refine_diff_density_min         -2.549
_refine_diff_density_rms         0.301
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2943
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0225
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0114P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0446
_refine_ls_wR_factor_ref         0.0455
_reflns_number_gt                2447
_reflns_number_total             2943
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700793n-file005.cif
_cod_data_source_block           Nd5WTe7O23Cl3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Numerical'
changed to 'numerical' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2514.7(19)
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               4339944