New metathesis routes to layered dichalcogenides: synthesis, crystal growth and structure of NayNbX2 (y = 0.5, X = S, Se)
Salyer, Pamela A.; Barker, Marten G.; Blake, Alexander J.; Gregory, Duncan H.; Weston, David P.; Wilson, Claire; Journal of Materials Chemistry 13 (2003) 175–; doi:10.1039/b209828h

data_7204540
_publ_section_title
;
 New metathesis routes to layered dichalcogenides: synthesis, crystal
 growth and structure of NayNbX2 (y = 0.5, X = S, Se)
;
_journal_issue                   2
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              175
_journal_paper_doi               10.1039/b209828h
_journal_volume                  13
_journal_year                    2003
_chemical_formula_moiety         'Na0.50 Nb Se2'
_chemical_formula_sum            'Na0.5 Nb Se2'
_chemical_formula_weight         262.33
_chemical_name_common            'sodium niobium diselenide'
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_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                120.00
_cell_formula_units_Z            2
_cell_length_a                   3.4762(7)
_cell_length_b                   3.4762(7)
_cell_length_c                   15.342(2)
_cell_measurement_reflns_used    383
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.05
_cell_measurement_theta_min      2.65
_cell_volume                     160.55(5)
_computing_cell_refinement       'Bruker SAINT version 6.02a (Bruker, 2000)'
_computing_data_collection       'Bruker SMART version 5.624 (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT; Bruker SHELXTL (Bruker, 1997)'
_computing_molecular_graphics    'ATOMS 4.1 (Dowty, 1998)'
_computing_publication_material  'SHELXL-97; PLATON (Spek, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. , 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. 
(1999) J. Appl. Cryst. 32, 115-119.
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measurement_device_type  'Bruker SMART1000 CCD area detector'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            702
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.66
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    26.169
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS v2.03(2001)'
_exptl_crystal_colour            metallic
_exptl_crystal_density_diffrn    5.426
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             229
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.033
_refine_diff_density_min         -1.106
_refine_diff_density_rms         0.235
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_matrix_type           full
_refine_ls_number_parameters     10
_refine_ls_number_reflns         100
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0230
_refine_ls_R_factor_gt           0.0191
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0314P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0474
_refine_ls_wR_factor_ref         0.0487
_reflns_number_gt                91
_reflns_number_total             100
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b209828h.txt
_cod_data_source_block           nanbse
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P6(3)/mmc
_cod_original_formula_sum        'Na0.50 Nb Se2'
_cod_database_code               7204540