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_4512280
_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         'C24 H24 Cd2 Cl4 N4 Se2'
_chemical_formula_sum            'C24 H24 Cd2 Cl4 N4 Se2'
_chemical_formula_weight         892.99
_chemical_name_systematic
; 
bis(\m2-chloro)-dichloro-bis(bis(2-pyridylmethyl)selenide)-di-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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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/5
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_cell_angle_beta                 88.2713(10)
_cell_angle_gamma                78.0084(9)
_cell_formula_units_Z            2
_cell_length_a                   9.4838(2)
_cell_length_b                   10.3298(2)
_cell_length_c                   15.2472(3)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.20
_cell_measurement_theta_min      2.94
_cell_volume                     1439.42(5)
_computing_cell_refinement       'SAINTPLUS (Bruker AXS, 2004)'
_computing_data_collection       'APEX2 (Bruker AXS, 2004)'
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_computing_molecular_graphics    'SHELXLE (Hubschle, 2011)'
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_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       '\w and \y'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.976
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_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25760
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         66.999
_diffrn_reflns_theta_min         2.942
_exptl_absorpt_coefficient_mu    18.316
_exptl_absorpt_correction_T_max  0.6336
_exptl_absorpt_correction_T_min  0.2316
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.060
_exptl_crystal_description       plate
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.188
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.290
_refine_diff_density_min         -0.908
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5004
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0292
_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^)+(0.0457P)^2^+1.0327P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0750
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4540
_reflns_number_total             5004
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg501395p_si_002.cif
_cod_data_source_block           p1bar_Compound_2
_cod_depositor_comments
'Adding full bibliography for 4512278--4512284.cif.'
_cod_database_code               4512280
_shelx_estimated_absorpt_t_min   0.130
_shelx_estimated_absorpt_t_max   0.322
_shelxl_version_number           2014/5
_shelx_res_checksum              58612
_shelx_hkl_checksum              46846