Group 1 and group 2 metal complexes supported by a bidentate bulky iminopyrrolyl ligand: synthesis, structural diversity, and ε-caprolactone polymerization study.
Kottalanka, Ravi K.; Harinath, A.; Rej, Supriya; Panda, Tarun K.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 19865–19879; doi:10.1039/c5dt03222a

data_7036866
_publ_section_title
;
 Group 1 and group 2 metal complexes supported by a bidentate bulky
 iminopyrrolyl ligand: synthesis, structural diversity, and
 \e-caprolactone polymerization study.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              19865
_journal_page_last               19879
_journal_paper_doi               10.1039/c5dt03222a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C60 H61 Ba N4 O3, 2(C4 H8 O)'
_chemical_formula_sum            'C68 H77 Ba N4 O5'
_chemical_formula_weight         1167.68
_chemical_name_systematic
;
 ?
;
_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
_audit_update_record
;
2015-08-13 deposited with the CCDC.
2015-10-08 downloaded from the CCDC.
;
_cell_angle_alpha                109.626(9)
_cell_angle_beta                 93.344(8)
_cell_angle_gamma                106.825(9)
_cell_formula_units_Z            2
_cell_length_a                   10.7818(11)
_cell_length_b                   14.4888(15)
_cell_length_c                   21.2076(19)
_cell_measurement_reflns_used    7340
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      71.4386
_cell_measurement_theta_min      3.3311
_cell_volume                     2942.1(6)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_data_collection
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_molecular_graphics    'ORTEP III & Olex 2.1'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         supernova
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0796
_diffrn_reflns_av_sigmaI/netI    0.1093
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21652
_diffrn_reflns_theta_full        71.43
_diffrn_reflns_theta_max         71.43
_diffrn_reflns_theta_min         3.33
_exptl_absorpt_coefficient_mu    5.668
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)(compiled Oct 27'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1218
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.832
_refine_diff_density_min         -2.737
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         11049
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0667
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1157P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1670
_refine_ls_wR_factor_ref         0.2011
_reflns_number_gt                8696
_reflns_number_total             11049
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c5dt03222a2.cif
_cod_data_source_block           9
_cod_depositor_comments
'Adding full bibliography for 7036858--7036866.cif.'
_cod_original_cell_volume        2942.1(5)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7036866