Approaches to Alkaline Earth Metal-Organic Chemical Vapor Deposition Precursors. Synthesis and Characterization of Barium Fluoro-β-ketoiminate Complexes Having Appended Polyether "Lariats"
Deborah A. Neumayer; John A. Belot; Richard L. Feezel; Charles Reedy; Charlotte L. Stern; Tobin J. Marks; Louise M. Liable-Sands; Arnold L. Rheingold; Inorganic Chemistry 37 (1998) 5625–5633; doi:10.1021/ic980208+

data_4327690
_publ_contact_author
;
     Prof. Tobin J. Marks
     Chemistry Department
     The Materials REsearch Center, and the Science
     and Technology Center for Superconductivity
     Northwestern University
     2145 Sheridan Road
     Evanston, IL 60208-3113
     USA
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_publ_contact_author_email       tjmarks@casbah.acns.nwu.edu
_publ_contact_author_fax         847-491-5371
_publ_contact_author_phone       '847 491 5371'
_publ_section_title
;
 Approaches to Alkaline Earth Metal-Organic Chemical Vapor Deposition
 Precursors. Synthesis and Characterization of Barium
 Fluoro-\b-ketoiminate Complexes Having Appended Polyether "Lariats"
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5625
_journal_page_last               5633
_journal_paper_doi               10.1021/ic980208+
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C22 H28 Ba F12 N2 O6'
_chemical_formula_weight         781.80
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.0840(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1175(2)
_cell_length_b                   14.9238(2)
_cell_length_c                   16.9767(3)
_cell_measurement_reflns_used    2347
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.5
_cell_volume                     3070.05(8)
_computing_cell_refinement       SAINT
_computing_data_collection       'Siemens P4/CCD'
_computing_data_reduction        'SAINT '
_computing_molecular_graphics    XP
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXL-5.03 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXS-5.03 (Sheldrick, 1994)'
_diffrn_ambient_temperature      203(2)
_diffrn_measurement_device       'Siemens P4/CCD'
_diffrn_measurement_method       phi/omega
_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  0.0507
_diffrn_reflns_av_sigmaI/netI    0.0716
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            18431
_diffrn_reflns_theta_max         28.01
_diffrn_reflns_theta_min         1.20
_diffrn_standards_decay_%        <1.0
_exptl_absorpt_coefficient_mu    1.404
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.791
_exptl_absorpt_correction_type   'empirical from DIFABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_description       rod
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.047(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.017
_refine_ls_goodness_of_fit_obs   1.016
_refine_ls_hydrogen_treatment    'idealized contributions'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         8909
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.146
_refine_ls_restrained_S_obs      1.016
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_obs          0.0380
_refine_ls_shift/esd_max         -0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0979
_refine_ls_wR_factor_obs         0.0803
_reflns_number_observed          7737
_reflns_number_total             8910
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9802082B.cif
_cod_data_source_block           belo02r
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0300P)^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^)+(0.0300P)^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 
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_cod_database_code               4327690