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_4327137
_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            'C30 H58 N4 O'
_chemical_formula_weight         490.80
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.713(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.529(3)
_cell_length_b                   18.656(5)
_cell_length_c                   14.690(4)
_cell_measurement_reflns_used    814
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.19
_cell_measurement_theta_min      2.58
_cell_volume                     3148.9(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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 0.999
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0641
_diffrn_reflns_av_sigmaI/netI    0.0749
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26458
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_T_max  0.9876
_exptl_absorpt_correction_T_min  0.9724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.035
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       0.0029(7)
_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   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         7159
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1293
_refine_ls_R_factor_gt           0.0747
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0659P)^2^+2.2150P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1628
_refine_ls_wR_factor_ref         0.1899
_reflns_number_gt                4402
_reflns_number_total             7159
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201751q_si_002_1.cif
_cod_data_source_block           ap128a
_cod_original_cell_volume        3148.8(14)
_cod_database_code               4327137