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_4512282
_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 Se'
_chemical_formula_sum            'C12 H12 Cd N4 O6 Se'
_chemical_formula_weight         499.62
_chemical_name_systematic
;
bis(nitrato-O,O')-(bis(2-pyridylmethyl)selenide-N,N',Se)-cadmium(ii)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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_audit_creation_method           SHELXL-2014/5
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_cell_formula_units_Z            2
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_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      3.55
_cell_volume                     778.28(5)
_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 0.962
_diffrn_measured_fraction_theta_max 0.977
_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_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       9
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_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13813
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.977
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_diffrn_reflns_theta_max         66.990
_diffrn_reflns_theta_min         3.552
_exptl_absorpt_coefficient_mu    14.289
_exptl_absorpt_correction_T_max  0.3775
_exptl_absorpt_correction_T_min  0.1048
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.132
_exptl_crystal_description       block
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.371
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.119
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2710
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0217
_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^)+(0.0333P)^2^+0.8402P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0557
_refine_ls_wR_factor_ref         0.0559
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2676
_reflns_number_total             2710
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg501395p_si_002.cif
_cod_data_source_block           P1bar_Compound_4a
_cod_depositor_comments
'Adding full bibliography for 4512278--4512284.cif.'
_cod_database_code               4512282
_shelx_estimated_absorpt_t_min   0.076
_shelx_estimated_absorpt_t_max   0.281
_shelxl_version_number           2014/5
_shelx_res_checksum              34953
_shelx_hkl_checksum              80399