(2,2'-Bipyridyl-κ^2^<i>N</i>,<i>N</i>')bis(η^5^-pentamethylcyclopentadienyl)barium
Kazhdan, Daniel; Rozenel, Sergio S.; Acta Crystallographica Section E 69 (2013) m429–; doi:10.1107/S1600536813017170

data_2238369
_publ_section_title
;
 (2,2'-Bipyridyl-\k^2^<i>N</i>,<i>N</i>')bis(\h^5^-pentamethylcyclopentadienyl)barium
;
_journal_coeditor_code           HP2057
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m429
_journal_paper_doi               10.1107/S1600536813017170
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Ba (C10 H15)2 (C10 H8 N2)]'
_chemical_formula_moiety         'C10 H8 N2, 2(C10 H15), Ba'
_chemical_formula_sum            'C30 H38 Ba N2'
_chemical_formula_weight         563.96
_chemical_name_systematic
(2,2'-Bipyridyl-\k^2^<i>N</i>,<i>N</i>')bis(\h^5^-pentamethylcyclopentadienyl)barium
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.551(7)
_cell_length_b                   17.022(7)
_cell_length_c                   20.865(9)
_cell_measurement_reflns_used    5551
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      3.36
_cell_volume                     5523(4)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'ORTEP-32 (Farrugia, 2012)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\f and \w 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  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23745
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.45
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    1.457
_exptl_absorpt_correction_T_max  0.8446
_exptl_absorpt_correction_T_min  0.7795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.864
_refine_diff_density_min         -0.530
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         5034
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0287P)^2^+6.1469P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0708
_reflns_number_gt                3985
_reflns_number_total             5034
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hp2057.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking atoms 'CT01' and 'CT02' as dummy atoms.

 Antanas Vaitkus,
 2017-02-20
;
_cod_database_code               2238369
_cod_database_fobs_code          2238369