Crystal structure of a strontium‒tantalum and a magnesium‒niobium heterometal alkoxide: precursors for the MOCVD of ferroelectric oxides
Jones, Anthony C.; Davies, Hywel O.; Leedham, Timothy J.; Wright, Peter J.; Crosbie, Michael J.; Steiner, Alexander; Bickley, Jamie F.; O'Brien, Paul; White, Andrew J. P.; Williams, David J.; Journal of Materials Chemistry 11 (2001) 544–; doi:10.1039/b006529n

data_7204026
_publ_section_title
;
 Crystal structure of a strontium--tantalum and a magnesium--niobium
 heterometal alkoxide: precursors for the MOCVD of ferroelectric oxides
;
_journal_issue                   2
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              544
_journal_paper_doi               10.1039/b006529n
_journal_volume                  11
_journal_year                    2001
_chemical_formula_sum            'C42 H98 O14 Sr Ta2'
_chemical_formula_weight         1276.72
_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                97.43(3)
_cell_angle_beta                 96.38(4)
_cell_angle_gamma                102.84(3)
_cell_formula_units_Z            2
_cell_length_a                   10.851(4)
_cell_length_b                   14.492(5)
_cell_length_c                   19.113(7)
_cell_measurement_reflns_used    27
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      12.49
_cell_measurement_theta_min      4.77
_cell_volume                     2875.2(19)
_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      203(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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_sigmaI/netI    0.0777
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7893
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        7.20
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.772
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Clear
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.67
_exptl_crystal_size_mid          0.67
_exptl_crystal_size_min          0.60
_refine_diff_density_max         1.135
_refine_diff_density_min         -1.254
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.027
_refine_ls_goodness_of_fit_obs   1.091
_refine_ls_matrix_type           full
_refine_ls_number_parameters     592
_refine_ls_number_reflns         6848
_refine_ls_number_restraints     170
_refine_ls_restrained_S_all      1.041
_refine_ls_restrained_S_obs      1.080
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_obs          0.0473
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0537P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1130
_refine_ls_wR_factor_obs         0.0983
_reflns_number_observed          5343
_reflns_number_total             7417
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b006529n.txt
_cod_data_source_block           POB9819
_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^)+(0.0537P)^2^+0.0000P] 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^)+(0.0537P)^2^+0.0000P] 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_database_code               7204026