Synthesis and characterisation of tungsten(VI) oxo-salicylate complexes for use in the chemical vapour deposition of self-cleaning films.
Cross, Warren B.; Parkin, Ivan P.; White, Andrew J. P.; Williams, David J.; Dalton transactions (Cambridge, England : 2003)  (2005) 1287–1293; doi:10.1039/b419235d

data_7008213
_publ_section_title
;
 Synthesis and characterisation of tungsten(VI) oxo-salicylate
 complexes for use in the chemical vapour deposition of self-cleaning
 films.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1287
_journal_page_last               1293
_journal_paper_doi               10.1039/b419235d
_journal_year                    2005
_chemical_formula_sum            'C32.5 H27 Cl O15 W2'
_chemical_formula_weight         1060.69
_chemical_name_systematic
;
?
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                71.128(6)
_cell_angle_beta                 87.945(5)
_cell_angle_gamma                73.363(5)
_cell_formula_units_Z            2
_cell_length_a                   10.9865(7)
_cell_length_b                   11.6322(9)
_cell_length_c                   14.8949(11)
_cell_measurement_reflns_used    58
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      24.92
_cell_measurement_theta_min      8.82
_cell_volume                     1722.4(2)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4949
_diffrn_reflns_theta_max         59.98
_diffrn_reflns_theta_min         3.14
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    13.509
_exptl_absorpt_correction_T_max  0.7381
_exptl_absorpt_correction_T_min  0.4546
_exptl_absorpt_correction_type   'Lamina [1 1 0]'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    2.045
_exptl_crystal_description       plates
_exptl_crystal_F_000             1014
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.283
_refine_diff_density_min         -1.511
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       0.00049(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.050
_refine_ls_goodness_of_fit_obs   1.082
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         4403
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.079
_refine_ls_restrained_S_obs      1.087
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_obs          0.0453
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0727P)^2^+3.8436P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1237
_refine_ls_wR_factor_obs         0.1117
_reflns_number_observed          3841
_reflns_number_total             4669
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b419235d.txt
_cod_data_source_block           Compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0727P)^2^+3.8436P] 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^)+(0.0727P)^2^+3.8436P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C32.50 H27 O15 Cl W2'
_cod_database_code               7008213