C20H20La4O32S4W4
Fogg, Andrew; Nicholls, Jennifer; Callear, Samantha K.; Hursthouse, Michael B.; Crystal Structure Report Archive  (2009) 640–; doi:

data_1520415
_publ_section_title
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 C20H20La4O32S4W4
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_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              640
_journal_year                    2009
_chemical_formula_sum            'C20 H20 La4 O32 S4 W4'
_chemical_formula_weight         2191.64
_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
_cell_angle_alpha                80.4080(10)
_cell_angle_beta                 78.6810(10)
_cell_angle_gamma                89.6740(10)
_cell_formula_units_Z            1
_cell_length_a                   7.2550(2)
_cell_length_b                   8.1110(2)
_cell_length_c                   16.9310(4)
_cell_measurement_reflns_used    30099
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     962.90(4)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Bruker-Nonius APEX II CCD camera on \k-goniostat'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19673
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    16.555
_exptl_absorpt_correction_T_max  0.8519
_exptl_absorpt_correction_T_min  0.2052
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.780
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.116
_refine_diff_density_min         -1.758
_refine_diff_density_rms         0.355
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4394
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0387
_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^)+(0.0000P)^2^+23.9597P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0827
_reflns_number_gt                3837
_reflns_number_total             4394
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            eCrystal-640.cif
_cod_data_source_block           2009src0060p-1
_cod_depositor_comments
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Citation :
Fogg, Andrew and Nicholls, Jennifer and Callear, Samantha K. and 
Hursthouse, Michael B. (2009) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/640)

More at:
http://ecrystals.chem.soton.ac.uk/640/
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1520415