<i>catena</i>-Poly[[aqua(1,10-phenanthroline)cadmium(II)]-μ-benzene-1,4-dicarboxylato]
Hu, Hongping; Acta Crystallographica Section E 65 (2009) m90–; doi:10.1107/S1600536808041913

data_2220479
_publ_section_title
<i>catena</i>-Poly[[aqua(1,10-phenanthroline)cadmium(II)]-\m-benzene-1,4-dicarboxylato]
_journal_coeditor_code           EZ2152
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m90
_journal_paper_doi               10.1107/S1600536808041913
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cd (C8 H4 O4) (C12 H8 N2) (H2 O)]'
_chemical_formula_moiety         'C20 H14 Cd N2 O5'
_chemical_formula_sum            'C20 H14 Cd N2 O5'
_chemical_formula_weight         474.74
_chemical_name_systematic
;
<i>catena</i>-Poly[[aqua(1,10-phenanthroline)cadmium(II)]-\m-benzene-1,4-
dicarboxylato]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                104.6310(8)
_cell_angle_beta                 104.0390(9)
_cell_angle_gamma                101.8920(7)
_cell_formula_units_Z            2
_cell_length_a                   9.1831(5)
_cell_length_b                   9.6550(6)
_cell_length_c                   11.3600(7)
_cell_measurement_reflns_used    2096
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.7
_cell_measurement_theta_min      2.6
_cell_volume                     906.28(9)
_computing_cell_refinement       'SMART (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_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 0.984
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.018
_diffrn_reflns_av_sigmaI/netI    0.043
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5387
_diffrn_reflns_theta_full        26.0
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.24
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.74
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.49
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         3939
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_all          0.041
_refine_ls_R_factor_gt           0.033
_refine_ls_shift/su_max_lt       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^)+(0.0384P)^2^+0.2384P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.076
_refine_ls_wR_factor_ref         0.081
_reflns_number_gt                3428
_reflns_number_total             3939
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ez2152.cif
_cod_data_source_block           I
_cod_database_code               2220479
_cod_database_fobs_code          2220479