X-ray Absorption Spectroscopy Systematics at the Tungsten L-Edge.
Jayarathne, Upul; Chandrasekaran, Perumalreddy; Greene, Angelique F.; Mague, Joel T.; DeBeer, Serena; Lancaster, Kyle M.; Sproules, Stephen; Donahue, James P.; Inorganic chemistry 53 (2014) 8230–8241; doi:10.1021/ic500256a

data_4340541
_publ_section_title
;
 X-ray Absorption Spectroscopy Systematics at the Tungsten L-Edge.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8230
_journal_page_last               8241
_journal_paper_doi               10.1021/ic500256a
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C24 H24 W'
_chemical_formula_sum            'C24 H24 W'
_chemical_formula_weight         496.28
_chemical_name_systematic
; 
 Tris(\h^4^-o-phenylenedimethylene)tungsten(VI) 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.100(1)
_cell_angle_beta                 92.924(1)
_cell_angle_gamma                90.392(1)
_cell_formula_units_Z            2
_cell_length_a                   6.8375(4)
_cell_length_b                   11.1829(6)
_cell_length_c                   11.8409(6)
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.22
_cell_measurement_theta_min      2.23
_cell_volume                     872.80(8)
_computing_cell_refinement       'Bruker SAINT (Bruker-AXS 2009a)'
_computing_data_collection       'Bruker APEX2 (Bruker-AXS, 2009)'
_computing_data_reduction        'Bruker SAINT (Bruker-AXS 2009a)'
_computing_molecular_graphics    'Bruker SHELXTL(Bruker-AXS 2008)'
_computing_publication_material  'Bruker SHELXTL(Bruker-AXS 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       '\f and \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  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15457
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    6.620
_exptl_absorpt_correction_T_max  0.6296
_exptl_absorpt_correction_T_min  0.3902
_exptl_absorpt_correction_type   'integration numerical Gaussian'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.888
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         4267
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0159
_refine_ls_R_factor_gt           0.0147
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0130P)^2^+0.5597P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0332
_refine_ls_wR_factor_ref         0.0337
_reflns_number_gt                4102
_reflns_number_total             4267
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic500256a_si_003.cif
_cod_data_source_block           jpd347_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 

 Adding full bibliography for 4340540--4340541.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4340541