Volatility Enhancement in Calcium, Strontium, and Barium Complexes Containing β-Diketiminate Ligands with Dimethylamino Groups on the Ligand Core Nitrogen Atoms
Sedai, Baburam; Heeg, Mary Jane; Winter, Charles H.; Organometallics 28 (2009) 1032–; doi:10.1021/om8006739

data_4068300
_publ_section_title
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 Volatility Enhancement in Calcium, Strontium, and Barium Complexes
 Containing \b-Diketiminate Ligands with Dimethylamino Groups on the
 Ligand Core Nitrogen Atoms
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_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              1032
_journal_paper_doi               10.1021/om8006739
_journal_volume                  28
_journal_year                    2009
_chemical_formula_sum            'C18 H38 Ca N8'
_chemical_formula_weight         406.64
_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                 97.7400(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.6343(5)
_cell_length_b                   8.5167(2)
_cell_length_c                   15.6458(4)
_cell_measurement_reflns_used    7833
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.2
_cell_measurement_theta_min      2.7
_cell_volume                     2328.37(10)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_method       'Bruker APEX2'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_sigmaI/netI    0.0196
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
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_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            60936
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         30.28
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    0.288
_exptl_absorpt_correction_T_max  0.9185
_exptl_absorpt_correction_T_min  0.8934
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0440P)^2^+0.9814P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0943
_reflns_number_gt                6077
_reflns_number_total             6915
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om8006739_si_001.cif
_cod_data_source_block           crau
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4068300