Partially fluorinated oxo-alkoxide tungsten(vi) complexes as precursors for deposition of WOx nanomaterials.
Bonsu, Richard O.; Kim, Hankook; O'Donohue, Christopher; Korotkov, Roman Y.; McClain, K. Randall; Abboud, Khalil A.; Ellsworth, Ashley A.; Walker, Amy V.; Anderson, Timothy J.; McElwee-White, Lisa; Dalton transactions (Cambridge, England : 2003) 43 (2014) 9226–9233; doi:10.1039/c4dt00407h

data_7030471
_publ_section_title
;
 Partially fluorinated oxo-alkoxide tungsten(vi) complexes as precursors
 for deposition of WOx nanomaterials.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9226
_journal_page_last               9233
_journal_paper_doi               10.1039/c4dt00407h
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C18 H18 F24 O6 S W'
_chemical_formula_weight         1002.23
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2014-02-06 # Formatted by publCIF

;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.612(3)
_cell_length_b                   15.222(5)
_cell_length_c                   18.311(6)
_cell_measurement_temperature    100(2)
_cell_volume                     2957.9(16)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            93014
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         1.740
_exptl_absorpt_coefficient_mu    4.163
_exptl_crystal_density_diffrn    2.251
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.289
_exptl_crystal_size_mid          0.225
_exptl_crystal_size_min          0.184
_refine_diff_density_max         0.981
_refine_diff_density_min         -1.752
_refine_diff_density_rms         0.111
_refine_ls_abs_structure_details
;
 Flack x determined using 2853 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.002(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         6777
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0223
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0201P)^2^+9.9440P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0582
_refine_ls_wR_factor_ref         0.0586
_reflns_Friedel_coverage         0.784
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                6573
_reflns_number_total             6777
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt00407h2.cif
_cod_data_source_block           bonsu1
_cod_depositor_comments
'Adding full bibliography for 7030471--7030472.cif.'
_cod_original_cell_volume        2958.0(15)
_cod_database_code               7030471
_shelx_estimated_absorpt_t_min   0.379
_shelx_estimated_absorpt_t_max   0.515
_shelxl_version_number           2013-3
_shelx_res_checksum              5756