A six-connected α-polonium net based on tetranuclear Cd^II^ nodes
Qiao, Qian; Zhao, Ya-Juan; Tang, Tian-Di; Acta Crystallographica Section C 64 (2008) m336–m338; doi:10.1107/S0108270108028539

data_2016819
_publ_section_title
;
 A six-connected \a-polonium net based on tetranuclear Cd^II^ nodes
;
_journal_coeditor_code           SQ3163
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m336
_journal_page_last               m338
_journal_paper_doi               10.1107/S0108270108028539
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cd2 (C14 H8 N4)2 (C12 H6 O4)2]'
_chemical_formula_moiety         'C52 H28 Cd2 N8 O8'
_chemical_formula_sum            'C52 H28 Cd2 N8 O8'
_chemical_formula_weight         1117.62
_chemical_name_systematic
;
bis(pyrazino[2,3-<i>f</i>]-1,10-phenanthroline-\k^2^N,N')-
bis(1,4-naphthalenedicarboxylato-\k^5^O,O':O'',O''':O')dicadmium(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.78(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.162(2)
_cell_length_b                   18.040(4)
_cell_length_c                   24.160(5)
_cell_measurement_reflns_used    32808
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.01
_cell_volume                     4423.9(16)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            41917
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.02
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.030
_exptl_absorpt_correction_T_max  0.784
_exptl_absorpt_correction_T_min  0.721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.416
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         10059
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0387P)^2^+1.5094P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0862
_reflns_number_gt                7470
_reflns_number_total             10059
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq3163.cif
_cod_data_source_block           I
_cod_original_cell_volume        4423.9(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2016819
_cod_database_fobs_code          2016819