Crystal structure of the 3-D complex [(H2O)Cd(μ-3,4-TDTA)Cd(H2O)]. Potentiometric and 113Cd NMR studies in aqueous solution (3,4-TDTA = 3,4-toluenediamine-N,N,N ′,N ′-tetraacetate)
Sanchiz, Joaquín; Esparza, Pedro; Domínguez, Sixto; Mederos, Alfredo; Saysell, David; Sánchez, Agustin; Ruano, Rafael; Arrieta, Juan Manuel; Journal of the Chemical Society, Dalton Transactions  (2001) 1559–; doi:10.1039/b100152n

data_7702536
_publ_section_title
;
 Crystal structure of the 3-D complex [(H2O)Cd(\m-3,4-TDTA)Cd(H2O)].
 Potentiometric and 113Cd NMR studies in aqueous solution
 (3,4-TDTA&#x2005;=&#x2005;3,4-toluenediamine-N,N,N&#x200A;&#x2032;,N&#x200A;&#x2032;-tetraacetate)
;
_journal_issue                   10
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1559
_journal_paper_doi               10.1039/b100152n
_journal_year                    2001
_chemical_formula_moiety         'C15H14N2O8Cd2, 2H2O'
_chemical_formula_sum            'C15 H18 Cd2 N2 O10'
_chemical_formula_weight         611.11
_chemical_name_systematic
;
Aquacadmium(II)-(-(3,4-toluenediamine-N,N,N',N'-tetraacetato)-cadmium(II)aqua
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           '? monoclinic'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 106.10(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.597(2)
_cell_length_b                   24.346(2)
_cell_length_c                   9.197(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      8
_cell_volume                     1849.5(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.682
_diffrn_measured_fraction_theta_max 0.682
_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  0.0478
_diffrn_reflns_av_sigmaI/netI    0.0147
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5533
_diffrn_reflns_theta_full        34.05
_diffrn_reflns_theta_max         34.05
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    2.359
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.6mm
_exptl_crystal_size_mid          0.5mm
_exptl_crystal_size_min          0.3mm
_refine_diff_density_max         2.217
_refine_diff_density_min         -2.694
_refine_diff_density_rms         0.328
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.271
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         5267
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.271
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w==1/[\s^2^(Fo^2^)+(0.0702P)^2^+8.7079P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1307
_refine_ls_wR_factor_ref         0.1332
_reflns_number_gt                5117
_reflns_number_total             5267
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b100152n.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'None' was changed
to 'none' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_refine_ls_weighting_scheme' value 'calc
w==1/[\s^2^(Fo^2^)+(0.0702P)^2^+8.7079P] where P==(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. A new data item '_refine_ls_weighting_details'
was created with the value set to
'w==1/[\s^2^(Fo^2^)+(0.0702P)^2^+8.7079P] where P==(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1849.5(6)
_cod_original_sg_symbol_H-M      '? P21/n'
_cod_database_code               7702536