New Volatile Strontium and Barium Imidazolate Complexes for the Deposition of Group 2 Metal Oxides
John A. T. Norman; Melanie Perez; M. S. Kim; Xinjian Lei; Sergei Ivanov; Agnes Derecskei-Kovacs; Laura Matz; Iain Buchanan; Arnold L. Rheingold; Inorganic Chemistry 50 (2011) 12396–12398; doi:10.1021/ic201751q

data_4327138
_publ_section_title
;
 New Volatile Strontium and Barium Imidazolate Complexes for the
 Deposition of Group 2 Metal Oxides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12396
_journal_page_last               12398
_journal_paper_doi               10.1021/ic201751q
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C60 H108 Ba2 N8'
_chemical_formula_weight         1216.22
_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                95.888(6)
_cell_angle_beta                 105.336(5)
_cell_angle_gamma                97.627(6)
_cell_formula_units_Z            1
_cell_length_a                   10.1060(7)
_cell_length_b                   11.0806(8)
_cell_length_c                   14.7829(10)
_cell_measurement_reflns_used    5955
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.13
_cell_measurement_theta_min      3.13
_cell_volume                     1565.8(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.857
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_sigmaI/netI    0.0685
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9857
_diffrn_reflns_theta_full        55.00
_diffrn_reflns_theta_max         66.46
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    10.017
_exptl_absorpt_correction_T_max  0.4341
_exptl_absorpt_correction_T_min  0.1530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_description       block
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.530
_refine_diff_density_min         -1.440
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4724
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0900P)^2^+1.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1406
_reflns_number_gt                4040
_reflns_number_total             4724
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201751q_si_002_2.cif
_cod_data_source_block           ap131
_cod_original_cell_volume        1565.82(19)
_cod_database_code               4327138