Electron Paramagnetic Resonance Spectroscopic Study of Copper Hopping in Doped Bis(l-histidinato)cadmium Dihydrate.
Colaneri, Michael J.; Vitali, Jacqueline; Kirschbaum, Kristin; The journal of physical chemistry. A 117 (2013) 3414–3427; doi:10.1021/jp401477m

data_1511824
_publ_section_title
;
 Electron Paramagnetic Resonance Spectroscopic Study of Copper Hopping in
 Doped Bis(l-histidinato)cadmium Dihydrate.
;
_journal_issue                   16
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              3414
_journal_page_last               3427
_journal_paper_doi               10.1021/jp401477m
_journal_volume                  117
_journal_year                    2013
_chemical_formula_moiety         'C12 H16 Cd N6 O4, 2H2O'
_chemical_formula_sum            'C12 H20 Cd N6 O6'
_chemical_formula_weight         456.74
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_atom_sites_solution_hydrogens   isomor
_atom_sites_solution_primary     isomor
_atom_sites_solution_secondary   isomor
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-02-01 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3515(7)
_cell_length_b                   7.3515(7)
_cell_length_c                   30.456(3)
_cell_measurement_reflns_used    934
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.21
_cell_measurement_theta_min      3.85
_cell_volume                     1646.0(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.943
_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  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            7386
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.56
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    1.371
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.843
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             920
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(4)
_refine_ls_extinction_coef       0.0621(19)
_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_ref   1.174
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2150
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0244
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0179P)^2^+1.7887P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0607
_reflns_number_gt                2134
_reflns_number_total             2150
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp401477m_si_002.cif
_cod_data_source_block           cdhis200k
_cod_original_sg_symbol_H-M      P4(3)2(1)2
_cod_database_code               1511824