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_1553997
_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 H25.8 Cd N6 O8.9'
_chemical_formula_weight         508.98
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 92.396(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.2555(5)
_cell_length_b                   29.4689(13)
_cell_length_c                   11.1087(5)
_cell_measurement_reflns_used    9797
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_cell_measurement_theta_max      31.13
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_cell_volume                     4008.5(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      298(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       '\w/\q shutterless scans'
_diffrn_radiation_type           synchrotron
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_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
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_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            55386
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        27.706
_diffrn_reflns_theta_max         31.149
_diffrn_reflns_theta_min         2.138
_diffrn_source                   'Advanced Light Source station 11.3.1'
_exptl_absorpt_coefficient_mu    1.425
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_exptl_absorpt_correction_T_min  0.325
_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    1.687
_exptl_crystal_description       Needle
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_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         1.905
_refine_diff_density_min         -2.461
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         9978
_refine_ls_number_restraints     56
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_refine_ls_R_factor_all          0.0795
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0357P)^2^+13.5928P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1485
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7065
_reflns_number_total             9978
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp5b07864_si_002.cif
_cod_data_source_block           rt_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Direct' was changed
to 'direct' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C12 H25.80 Cd N6 O8.90'
_cod_database_code               1553997
_shelx_estimated_absorpt_t_min   0.482
_shelx_estimated_absorpt_t_max   0.674
_shelxl_version_number           2014/6
_shelx_res_checksum              25082
_shelx_hkl_checksum              49809