A one-dimensional coordination polymer based on Cd~2~O~2~ clusters: poly[aqua(μ~3~-4,4'-sulfonyldibenzoato)(3,4,7,8-tetramethyl-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')cadmium(II)]
Tao, Jian-Qing; Acta Crystallographica Section C 69 (2013) 244–246; doi:10.1107/S0108270113001716

data_2018844
_publ_section_title
;
 A one-dimensional coordination polymer based on Cd~2~O~2~ clusters:
 poly[aqua(\m~3~-4,4'-sulfonyldibenzoato)(3,4,7,8-tetramethyl-1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')cadmium(II)]
;
_journal_coeditor_code           WQ3024
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              244
_journal_page_last               246
_journal_paper_doi               10.1107/S0108270113001716
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cd (C14 H8 O6 S) (C16 H16 N2) (H2 O)]'
_chemical_formula_moiety         'C30 H26 Cd N2 O7 S'
_chemical_formula_sum            'C30 H26 Cd N2 O7 S'
_chemical_formula_weight         671.01
_chemical_name_systematic
Poly[aqua(\m~3~-4,4'-sulfonyldibenzoato)(3,4,7,8-tetramethyl-1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')cadmium(II)]
_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
_audit_creation_method           SHELXL97
_cell_angle_alpha                78.1570(10)
_cell_angle_beta                 80.9940(10)
_cell_angle_gamma                74.0050(10)
_cell_formula_units_Z            2
_cell_length_a                   8.0981(10)
_cell_length_b                   12.2931(16)
_cell_length_c                   14.6297(19)
_cell_measurement_reflns_used    4957
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.12
_cell_measurement_theta_min      1.17
_cell_volume                     1362.5(3)
_computing_cell_refinement       'SAINT (Bruker 2000)'
_computing_data_collection       'SMART (Bruker 2000)'
_computing_data_reduction        'SAINT (Bruker 2000)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9634
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.931
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.315
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         4741
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0258
_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^)+(0.0331P)^2^+0.2431P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0648
_reflns_number_gt                4277
_reflns_number_total             4803
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wq3024.cif
_cod_data_source_block           I
_cod_database_code               2018844
_cod_database_fobs_code          2018844