Metal Complexes of Tetrapodal Ligands: Synthesis, Spectroscopic and Thermal Studies, and X-ray Crystal Structure Studies of Na(I), Ca(II), Sr(II), and Ba(II) Complexes of Tetrapodal Ligands N,N,N',N'-Tetrakis(2-hydroxypropyl)ethylenediamine and N,N,N',N'-Tetrakis(2-hydroxyethyl)ethylenediamine
Geeta Hundal; Maninder Singh Hundal; Sangeeta Obrai; N. S. Poonia; Subodh Kumar; Inorganic Chemistry 41 (2002) 2077–2086; doi:10.1021/ic0100727

data_4317837
_publ_section_title
;
 Metal Complexes of Tetrapodal Ligands: Synthesis, Spectroscopic and
 Thermal Studies, and X-ray Crystal Structure Studies of Na(I), Ca(II),
 Sr(II), and Ba(II) Complexes of Tetrapodal Ligands
 N,N,N',N'-Tetrakis(2-hydroxypropyl)ethylenediamine and
 N,N,N',N'-Tetrakis(2-hydroxyethyl)ethylenediamine
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2077
_journal_page_last               2086
_journal_paper_doi               10.1021/ic0100727
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C26 H42 Ba N6 O16'
_chemical_formula_weight         832.00
_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
_cell_angle_alpha                110.790(10)
_cell_angle_beta                 109.900(10)
_cell_angle_gamma                95.840(10)
_cell_formula_units_Z            2
_cell_length_a                   12.0170(10)
_cell_length_b                   12.0970(10)
_cell_length_c                   14.6770(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1814.5(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4872
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    1.170
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_F_000             848
_refine_diff_density_max         1.307
_refine_diff_density_min         -0.929
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.346
_refine_ls_goodness_of_fit_obs   1.331
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         4398
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.550
_refine_ls_restrained_S_obs      1.327
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_obs          0.0508
_refine_ls_shift/esd_max         0.166
_refine_ls_shift/esd_mean        0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0584P)^2^+2.6398P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1655
_refine_ls_wR_factor_obs         0.1316
_reflns_number_observed          3988
_reflns_number_total             4568
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0100727_11.cif
_cod_data_source_block           badnphpe
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0584P)^2^+2.6398P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0584P)^2^+2.6398P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1814.4(2)
_cod_original_sg_symbol_H-M      'P 1'
_cod_database_code               4317837