Fluxional Behavior of a Cadmium Zwitterion Complex: Proton Transport and Tautomerism in Methylene Chloride Solution
Oren P. Anderson; Agnete la Cour; Andrew Berg; Andrew D. Garrett; Mark Wicholas; Inorganic Chemistry 42 (2003) 4513–4515; doi:10.1021/ic034620n

data_4313931
_publ_section_title
;
 Fluxional Behavior of a Cadmium Zwitterion Complex: Proton Transport and
 Tautomerism in Methylene Chloride Solution
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4513
_journal_page_last               4515
_journal_paper_doi               10.1021/ic034620n
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C21 H21 Cd N7 O7'
_chemical_formula_weight         595.85
_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-97
_cell_angle_alpha                69.288(4)
_cell_angle_beta                 82.681(5)
_cell_angle_gamma                79.189(9)
_cell_formula_units_Z            2
_cell_length_a                   10.517(2)
_cell_length_b                   10.704(2)
_cell_length_c                   11.349(3)
_cell_measurement_temperature    173(2)
_cell_volume                     1171.2(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_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  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8430
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         3.70
_exptl_absorpt_coefficient_mu    0.990
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             600
_refine_diff_density_max         0.874
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         4630
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          4.094
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0598P)^2^+0.5478P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.0947
_reflns_number_gt                4178
_reflns_number_total             4630
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034620nrom20030604_050333.cif
_cod_data_source_block           cmpd1
_cod_database_code               4313931