Models for Copper Dynamic Behavior in Doped Cadmium dl-Histidine Crystals: Electron Paramagnetic Resonance and Crystallographic Analysis.
Colaneri, Michael J.; Teat, Simon J.; Vitali, Jacqueline; The journal of physical chemistry. A 119 (2015) 11119–11127; doi:10.1021/acs.jpca.5b07864

data_1553996
_publ_section_title
;
 Models for Copper Dynamic Behavior in Doped Cadmium dl-Histidine
 Crystals: Electron Paramagnetic Resonance and Crystallographic Analysis.
;
_journal_issue                   45
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              11119
_journal_page_last               11127
_journal_paper_doi               10.1021/acs.jpca.5b07864
_journal_volume                  119
_journal_year                    2015
_chemical_formula_sum            'C12 H25.95 Cd N6 O8.98'
_chemical_formula_weight         510.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     'Intrinsic Phasing'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 92.127(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.1161(5)
_cell_length_b                   29.0903(12)
_cell_length_c                   11.0501(5)
_cell_measurement_reflns_used    9805
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      40.37
_cell_measurement_theta_min      2.53
_cell_volume                     3892.0(3)
_computing_cell_refinement       'Bruker SAINT v8.34a'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT v8.34a'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL 2014/3 beta'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       '\w/\q shutterless scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            78514
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        27.706
_diffrn_reflns_theta_max         40.399
_diffrn_reflns_theta_min         2.151
_diffrn_source                   'Advanced Light Source station 11.3.1'
_exptl_absorpt_coefficient_mu    1.468
_exptl_absorpt_correction_T_max  0.667
_exptl_absorpt_correction_T_min  0.293
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/4 Bruker AXS Madison WI USA'
_exptl_crystal_colour            'pale blue'
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_description       Needle
_exptl_crystal_F_000             2078
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         1.849
_refine_diff_density_min         -2.350
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         18921
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0361P)^2^+8.0154P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1162
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13099
_reflns_number_total             18921
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp5b07864_si_003.cif
_cod_data_source_block           100k_a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1553996
_shelx_estimated_absorpt_t_min   0.473
_shelx_estimated_absorpt_t_max   0.667
_shelxl_version_number           2014/6
_shelx_res_checksum              48741
_shelx_hkl_checksum              98906