Poly[bis(<i>N</i>,<i>N</i>-dimethylformamide)tris(μ~4~-<i>trans</i>-stilbene-4,4'-dicarboxylato)tricadmium(II)]: a two-dimensional network with an unusual 3^6^ topology
Lee, Dong-Heon; Park, Gyungse; Acta Crystallographica Section E 64 (2008) m861–m862; doi:10.1107/S1600536808016267

data_2218600
_publ_section_title
;Poly[bis(<i>N</i>,<i>N</i>-dimethylformamide)tris(\m~4~-<i>trans</i>-stilbene-4,4'-dicarboxylato)tricadmium(II)]:
 a two-dimensional network with an unusual 3^6^ topology
;
_journal_coeditor_code           BG2189
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m861
_journal_page_last               m862
_journal_paper_doi               10.1107/S1600536808016267
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cd3 (C16 H10 O4)3 (C3 H7 N1 O1)2]'
_chemical_formula_moiety         'C54 H44 Cd3 N2 O14'
_chemical_formula_sum            'C54 H44 Cd3 N2 O14'
_chemical_formula_weight         1282.11
_chemical_name_systematic
;
Poly[bis(N,N-dimethylformamide)tris(\m~4~-trans-stilbene-4,4'-
dicarboxylato)tricadmium(II)]
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   16.4881(5)
_cell_length_b                   16.4881(5)
_cell_length_c                   16.7919(10)
_cell_measurement_reflns_used    6604
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      1.87
_cell_volume                     3953.4(3)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1039
_diffrn_reflns_av_sigmaI/netI    0.0759
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6604
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    1.266
_exptl_absorpt_correction_T_max  0.69
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             1914
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.698
_refine_diff_density_min         -1.534
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2105
_refine_ls_number_restraints     92
_refine_ls_restrained_S_all      1.175
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0571
_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^)+(0.0995P)^2^+4.8382P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1723
_refine_ls_wR_factor_ref         0.1808
_reflns_number_gt                1782
_reflns_number_total             2105
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2189.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2218600
_cod_database_fobs_code          2218600