The amide oxygen donor. Metal ion coordinating properties of the ligand nitrilotriacetamide. A thermodynamic and crystallographic study.
Clapp, Laura A.; Siddons, Chynthia J.; VanDerveer, Donald G.; Reibenspies, Joseph H.; Jones, S. Bart; Hancock, Robert D.; Dalton transactions (Cambridge, England : 2003)  (2006) 2001–2007; doi:10.1039/b512017a

data_7006552
_publ_section_title
;
 The amide oxygen donor. Metal ion coordinating properties of the
 ligand nitrilotriacetamide. A thermodynamic and crystallographic
 study.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2001
_journal_page_last               2007
_journal_paper_doi               10.1039/b512017a
_journal_year                    2006
_chemical_formula_sum            'C18 H46 Ca2 Cl4 N12 O30'
_chemical_formula_weight         1132.62
_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                 92.05(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.485(2)
_cell_length_b                   11.414(2)
_cell_length_c                   38.059(8)
_cell_measurement_temperature    173(2)
_cell_volume                     4551.8(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0938
_diffrn_reflns_av_sigmaI/netI    0.0826
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            25047
_diffrn_reflns_theta_full        25.15
_diffrn_reflns_theta_max         25.15
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    0.592
_exptl_absorpt_correction_T_max  0.9710
_exptl_absorpt_correction_T_min  0.7443
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2344
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         8115
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0634
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0671P)^2^+3.9479P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1386
_refine_ls_wR_factor_ref         0.1535
_reflns_number_gt                5891
_reflns_number_total             8115
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b512017a.txt
_cod_data_source_block           ca_ntam
_cod_depositor_comments
;

2017-12-13
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C9 H23 Ca Cl2 N6 O15'
_cod_original_formula_weight         566.31
_cod_original_formula_units_Z            8
_cod_original_cell_volume        4551.5(16)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7006552