Poly[[aqua(4,4'-diazenediyldibenzoato-κ^4^<i>O</i>,<i>O</i>':<i>O</i>'',<i>O</i>''')cadmium(II)]: a twofold interpenetrated three-dimensional coordination polymer of PtS topology
Wang, Ru-Guo; Qiao, Qian; Tang, Tian-Di; Acta Crystallographica Section C 65 (2009) m388–m390; doi:10.1107/S0108270109035501

data_2017320
_publ_section_title
;Poly[[aqua(4,4'-diazenediyldibenzoato-\k^4^<i>O</i>,<i>O</i>':<i>O</i>'',<i>O</i>''')cadmium(II)]:
 a twofold interpenetrated three-dimensional coordination polymer of PtS
 topology
;
_journal_coeditor_code           DN3124
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m388
_journal_page_last               m390
_journal_paper_doi               10.1107/S0108270109035501
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cd (C14 H8 N2 O4) (H2 O)]'
_chemical_formula_moiety         'C14 H10 Cd N2 O5'
_chemical_formula_sum            'C14 H10 Cd N2 O5'
_chemical_formula_weight         398.64
_chemical_name_systematic
;
Poly[[aqua(4,4'-diazenediyldibenzoato-
\k^4^<i>O</i>,<i>O</i>':<i>O</i>'',<i>O</i>''')cadmium(II)]
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/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                 90.949(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.8094(11)
_cell_length_b                   6.4226(7)
_cell_length_c                   7.0194(8)
_cell_measurement_reflns_used    1572
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.15
_cell_measurement_theta_min      3.01
_cell_volume                     667.56(12)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.873
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3196
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.15
_diffrn_reflns_theta_min         2.75
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.662
_exptl_absorpt_correction_T_max  0.715
_exptl_absorpt_correction_T_min  0.597
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.983
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.138
_refine_diff_density_min         -0.797
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         1572
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0366P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0687
_refine_ls_wR_factor_ref         0.0722
_reflns_number_gt                1243
_reflns_number_total             1572
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn3124.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               2017320
_cod_database_fobs_code          2017320