Electron Paramagnetic Resonance Characteristics and Crystal Structure of a Tutton Salt Analog: Copper Doped Cadmium Creatininium Sulfate.
Colaneri, Michael J.; Teat, Simon J.; Vitali, Jacqueline; The journal of physical chemistry. A  (2020) –; doi:10.1021/acs.jpca.0c00004

data_1557561
_publ_section_title
;
 Electron Paramagnetic Resonance Characteristics and Crystal Structure of
 a Tutton Salt Analog: Copper Doped Cadmium Creatininium Sulfate.
;
_journal_name_full               'The journal of physical chemistry. A'
_journal_paper_doi               10.1021/acs.jpca.0c00004
_journal_year                    2020
_chemical_formula_sum            'C8 H32 Cd0.96 Cu0.04 N6 O18 S2'
_chemical_formula_weight         674.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 110.5840(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.5282(2)
_cell_length_b                   27.7012(9)
_cell_length_c                   7.1557(2)
_cell_measurement_reflns_used    9446
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      37.4024
_cell_measurement_theta_min      3.1183
_cell_volume                     1211.42(6)
_computing_cell_refinement       'Bruker SAINT v8.38a'
_computing_data_collection       'Bruker APEX 3'
_computing_data_reduction        'Bruker SAINT v8.38a'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 with PHOTONII detector'
_diffrn_measurement_method       '\w/\q shutterless scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7288
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            36926
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.930
_diffrn_reflns_theta_max         37.421
_diffrn_reflns_theta_min         3.016
_diffrn_source                   'Advanced Light Source Beamline 12.2.1'
_exptl_absorpt_coefficient_mu    1.231
_exptl_absorpt_correction_T_max  0.757
_exptl_absorpt_correction_T_min  0.699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2 Bruker AXS Madison WI USA'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.850
_exptl_crystal_description       Block
_exptl_crystal_F_000             690
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.240
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.175
_refine_ls_extinction_coef       0.0296(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         5828
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0237
_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^)+(0.0252P)^2^+0.4620P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0576
_refine_ls_wR_factor_ref         0.0582
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5677
_reflns_number_total             5828
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp0c00004_si_003.cif
_cod_data_source_block           100K_a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1557561
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.709
_shelx_estimated_absorpt_t_max   0.757
_shelx_res_checksum              82341
_shelx_hkl_checksum              8304