Synthesis and characterisation of four new heterometal alkoxides: potential precursors for the MOCVD of ferroelectric oxides
Jones, Anthony C.; Tobin, Neil L.; Marshall, Paul A.; Potter, Richard J.; Chalker, Paul R.; Bickley, Jamie F.; Davies, Hywel O.; Smith, Lesley M.; Critchlow, Gary W.; Journal of Materials Chemistry 14 (2004) 887–; doi:10.1039/b312697h

data_7204760
_publ_section_title
;
 Synthesis and characterisation of four new heterometal alkoxides:
 potential precursors for the MOCVD of ferroelectric oxides
;
_journal_issue                   5
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              887
_journal_paper_doi               10.1039/b312697h
_journal_volume                  14
_journal_year                    2004
_chemical_formula_sum            'C38 H90 N2 O12 Sr Ta2'
_chemical_formula_weight         1216.64
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                61.296(2)
_cell_angle_beta                 81.524(2)
_cell_angle_gamma                78.748(2)
_cell_formula_units_Z            2
_cell_length_a                   11.7669(12)
_cell_length_b                   15.9611(15)
_cell_length_c                   16.1970(16)
_cell_measurement_temperature    150(2)
_cell_volume                     2611.8(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker AXS Smart APEX'
_diffrn_measurement_method       '/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  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0626
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10604
_diffrn_reflns_theta_full        22.49
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    5.247
_exptl_absorpt_correction_T_max  0.4201
_exptl_absorpt_correction_T_min  0.2280
_exptl_absorpt_correction_type   '(SABABS; Bruker, 2001)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.572
_refine_diff_density_min         -2.853
_refine_diff_density_rms         0.190
_refine_ls_extinction_coef       0.00002(13)
_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_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     521
_refine_ls_number_reflns         6695
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0470
_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^)+(0.0899P)^2^+2.9205P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1330
_reflns_number_gt                5990
_reflns_number_total             6695
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b312697h.txt
_cod_data_source_block           tony62t
_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 
;
_cod_database_code               7204760