<i>catena</i>-Poly[[[aqua(1,10-phenanthroline)cadmium(II)]-μ-benzene-1,4-dicarboxylato] benzene-1,4-dicarboxylic acid hemisolvate]
Wang, Zhuanzhuan; Han, Weihe; Liu, Zhihong; Acta Crystallographica Section E 65 (2009) m184–m185; doi:10.1107/S1600536809000889

data_2220937
_publ_section_title
;<i>catena</i>-Poly[[[aqua(1,10-phenanthroline)cadmium(II)]-\m-benzene-1,4-dicarboxylato]
 benzene-1,4-dicarboxylic acid hemisolvate]
;
_journal_coeditor_code           WM2211
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m184
_journal_page_last               m185
_journal_paper_doi               10.1107/S1600536809000889
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Cd (C8 H4 O4) (C12 H8 N2) (H2 O)], 0.5C8 H6 O4'
_chemical_formula_moiety         'C20 H14 Cd1 N2 O5, 0.5(C8 H6 O4)'
_chemical_formula_sum            'C24 H17 Cd N2 O7'
_chemical_formula_weight         557.80
_chemical_name_systematic
;
<i>catena</i>-Poly[[[aqua(1,10-phenanthroline)cadmium(II)]-\m-benzene-1,4-
dicarboxylato] benzene-1,4-dicarboxylic acid hemisolvate]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 126.494(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.108(2)
_cell_length_b                   9.6928(10)
_cell_length_c                   21.161(2)
_cell_measurement_reflns_used    5356
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.407
_cell_measurement_theta_min      2.395
_cell_volume                     4305.0(7)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \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  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10895
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.99
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.065
_exptl_absorpt_correction_T_max  0.9842
_exptl_absorpt_correction_T_min  0.6632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.280
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         3793
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0253
_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^)+(0.0233P)^2^+5.6765P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0540
_refine_ls_wR_factor_ref         0.0616
_reflns_number_gt                3061
_reflns_number_total             3793
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2211.cif
_cod_data_source_block           I
_cod_original_cell_volume        4304.9(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C24 H17 Cd1 N2 O7'
_cod_database_code               2220937
_cod_database_fobs_code          2220937