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_4317831
_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            'C28 H42 Ca N6 O20'
_chemical_formula_weight         822.76
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 115.33(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.569(6)
_cell_length_b                   12.576(3)
_cell_length_c                   12.380(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3879.6(18)
_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  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0766
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2610
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.248
_exptl_absorpt_correction_T_max  .624
_exptl_absorpt_correction_T_min  .349
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_F_000             1728
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.148
_refine_ls_goodness_of_fit_obs   1.208
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         2539
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.148
_refine_ls_restrained_S_obs      1.208
_refine_ls_R_factor_all          0.1479
_refine_ls_R_factor_obs          0.0961
_refine_ls_shift/esd_max         1.263
_refine_ls_shift/esd_mean        0.115
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1517P)^2^+0.7044P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2827
_refine_ls_wR_factor_obs         0.2294
_reflns_number_observed          1576
_reflns_number_total             2539
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0100727_05.cif
_cod_data_source_block           cadnbhpe
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1517P)^2^+0.7044P] 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^)+(0.1517P)^2^+0.7044P] 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        3879.6(13)
_cod_database_code               4317831