Syntheses and Characterizations of Metal Complexes Derived from cis,cis-1,3,5-Triaminocyclohexane-N,N',N''-triacetic Acid
Hongyan Luo; Natashia Eberly; Robin D. Rogers; Martin W. Brechbiel; Inorganic Chemistry 40 (2001) 493–498; doi:10.1021/ic000603b

data_4319201
_publ_section_title
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 Syntheses and Characterizations of Metal Complexes Derived from
 cis,cis-1,3,5-Triaminocyclohexane-N,N',N''-triacetic Acid
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              493
_journal_page_last               498
_journal_paper_doi               10.1021/ic000603b
_journal_volume                  40
_journal_year                    2001
_chemical_formula_structural     'NIH8 RL-127-1'
_chemical_formula_sum            'C12 H28 Cl3 N3 O8'
_chemical_formula_weight         448.72
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 108.058(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.1688(4)
_cell_length_b                   8.4708(2)
_cell_length_c                   15.9408(2)
_cell_measurement_reflns_used    3566
_cell_measurement_temperature    173(2)
_cell_volume                     1947.37(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_method       'phi and omega 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  0.0606
_diffrn_reflns_av_sigmaI/netI    0.0737
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11880
_diffrn_reflns_theta_max         27.86
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    0.515
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       0.0023(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.095
_refine_ls_goodness_of_fit_obs   1.122
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         4504
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_restrained_S_obs      1.122
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_obs          0.0558
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      '0.0328, 3.0692'
_refine_ls_wR_factor_all         0.1247
_refine_ls_wR_factor_obs         0.1010
_reflns_number_observed          3044
_reflns_number_total             4512
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000603b_2.cif
_cod_data_source_block           nih8
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
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_cod_database_code               4319201