Synthesis and Structural Characterization of a New Heterobimetallic Coordination Complex of Barium and Cobalt for Use as a Precursor for Chemical Vapor Deposition
Asif A. Tahir; Kieran C. Molloy; Muhammad Mazhar; Gabriele Kociok-Köhn; Mazhar Hamid; Sarim Dastgir; Inorganic Chemistry 44 (2005) 9207–9212; doi:10.1021/ic050564+

data_4327331
_publ_section_title
;
 Synthesis and Structural Characterization of a New Heterobimetallic
 Coordination Complex of Barium and Cobalt for Use as a Precursor for
 Chemical Vapor Deposition
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9207
_journal_page_last               9212
_journal_paper_doi               10.1021/ic050564+
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C36 H69 Ba2 Co N4 O12'
_chemical_formula_weight         1083.56
_chemical_name_systematic
;
 ?
;
_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                 99.8710(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.14100(10)
_cell_length_b                   19.3710(2)
_cell_length_c                   22.3220(3)
_cell_measurement_temperature    173(2)
_cell_volume                     4746.05(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.1317
_diffrn_reflns_av_sigmaI/netI    0.0680
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            79460
_diffrn_reflns_theta_full        27.72
_diffrn_reflns_theta_max         27.72
_diffrn_reflns_theta_min         3.53
_exptl_absorpt_coefficient_mu    2.043
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_description       deep_green
_exptl_crystal_F_000             2192
_refine_diff_density_max         1.095
_refine_diff_density_min         -1.129
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       0.00134(12)
_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   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         10874
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0342P)^2^+2.8161P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0862
_reflns_number_gt                8264
_reflns_number_total             10874
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0505642Bsi20050412_064705.cif
_cod_data_source_block           h04kcm13
_cod_database_code               4327331