Synthesis, Characterization, and Thermal Behavior of Polydentate Ligand Adducts of Barium Trifluoroacetate
William A. Wojtczak; Mark J. Hampden-Smith; Eileen N. Duesler; Inorganic Chemistry 37 (1998) 1781–1790; doi:10.1021/ic9613220

data_4322745
_publ_section_title
;
 Synthesis, Characterization, and Thermal Behavior of Polydentate Ligand
 Adducts of Barium Trifluoroacetate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1781
_journal_page_last               1790
_journal_paper_doi               10.1021/ic9613220
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C17 H26 Ba F6 O11'
_chemical_formula_weight         657.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
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_atom_sites_solution_primary     'Patterson map interpretation'
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_cell_angle_beta                 98.41
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.279(1)
_cell_length_b                   11.410(1)
_cell_length_c                   13.661(2)
_cell_measurement_reflns_used    46
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.33
_cell_measurement_theta_min      5.16
_cell_volume                     1276.6(3)
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_computing_data_collection       'Siemens XSCANS, 1991'
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_computing_structure_solution    'Siemens SHELXTL PC, 1990'
_diffrn_ambient_temperature      293(2)
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_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.649
_exptl_absorpt_correction_T_max  0.9446
_exptl_absorpt_correction_T_min  0.7106
_exptl_absorpt_correction_type   'empirical via \y scans'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_method    none
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_refine_ls_shift/esd_mean        0.065
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/[\s^2^(Fo)+0.0005F^2^]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0353
_refine_ls_wR_factor_obs         0.0347
_reflns_number_observed          3617
_reflns_number_total             3948
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9613220_6.cif
_cod_data_source_block           mhs95f-(5)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[\s^2^(Fo)+0.0005F^2^]'
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)+0.0005F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4322745