Staging Bonding between Group 12 Metal Ions and Neutral Selenium Donors: Intermolecular Interactions of Mixed N,Se Donor Ligands and Anions
Hain, Malia S.; Fukuda, Yoko; Rojas Ramírez, Carolina; Winer, Benjamin Y.; Winslow, Stephanie E.; Pike, Robert D.; Bebout, Deborah C.; Crystal Growth & Design 14 (2014) 6497–; doi:10.1021/cg501395p

data_4512283
_publ_section_title
;
 Staging Bonding between Group 12 Metal Ions and Neutral Selenium Donors:
 Intermolecular Interactions of Mixed N,Se Donor Ligands and Anions
;
_journal_issue                   12
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              6497
_journal_paper_doi               10.1021/cg501395p
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C12 H12 Cd N4 O6 Se2'
_chemical_formula_sum            'C12 H12 Cd N4 O6 Se2'
_chemical_formula_weight         578.58
_chemical_name_systematic
;
bis(nitrato-O,O')-(1,2-bis(2-pyridylmethyl)diselane-N,N',Se)-cadmium(ii)
;
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                80.1250(6)
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_cell_measurement_theta_min      3.24
_cell_volume                     837.509(19)
_computing_cell_refinement       'SAINTPLUS (Bruker AXS, 2004)'
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_computing_molecular_graphics    'SHELXLE (Hubschle, 2011)'
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_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       '\w and \y'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_unetI/netI     0.0274
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_diffrn_reflns_Laue_measured_fraction_max 0.974
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_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.974
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_diffrn_reflns_theta_max         66.993
_diffrn_reflns_theta_min         3.243
_exptl_absorpt_coefficient_mu    15.786
_exptl_absorpt_correction_T_max  0.3344
_exptl_absorpt_correction_T_min  0.0816
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_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            colorless
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_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.714
_refine_diff_density_min         -1.190
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2910
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0268
_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^)+(0.0443P)^2^+1.6334P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0712
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2900
_reflns_number_total             2910
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 4512278--4512284.cif.'
_cod_database_code               4512283
_shelx_estimated_absorpt_t_min   0.061
_shelx_estimated_absorpt_t_max   0.187
_shelxl_version_number           2013-2
_shelx_res_checksum              24313
_shelx_hkl_checksum              98560