A one-dimensional coordination polymer with a three-dimensional supramolecular framework: <i>catena</i>-poly[[[(3,4,7,8-tetramethyl-1,10-phenanthroline)cadmium(II)]-μ~3~-4,4'-sulfonyldibenzoato] trihydrate]
Wang, Jun; Tao, Jian-Qing; Xu, Xiao-Juan; Tan, Chun-Yun; Acta Crystallographica Section C 69 (2013) 241–243; doi:10.1107/S0108270113001352

data_2018828
_publ_section_title
;
 A one-dimensional coordination polymer with a three-dimensional
 supramolecular framework:
 <i>catena</i>-poly[[[(3,4,7,8-tetramethyl-1,10-phenanthroline)cadmium(II)]-\m~3~-4,4'-sulfonyldibenzoato]
 trihydrate]
;
_journal_coeditor_code           QS3020
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              241
_journal_page_last               243
_journal_paper_doi               10.1107/S0108270113001352
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cd (C14 H8 O6 S) (C16 H16 N2)], 3H2 O'
_chemical_formula_moiety         'C30 H24 Cd N2 O6 S, 3(H2 O)'
_chemical_formula_sum            'C30 H30 Cd N2 O9 S'
_chemical_formula_weight         707.04
_chemical_name_systematic
'<i>catena</i>-Poly[[[(3,4,7,8-tetramethyl-1,10-phenanthroline)cadmium(II)]-\m~3~-4,4'-sulfonyldibenzoato] trihydrate]'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 105.8260(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5444(14)
_cell_length_b                   11.9489(13)
_cell_length_c                   18.518(2)
_cell_measurement_reflns_used    2821
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.87
_cell_measurement_theta_min      2.38
_cell_volume                     2883.4(5)
_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  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0731
_diffrn_reflns_av_sigmaI/netI    0.0863
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15734
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.889
_exptl_absorpt_correction_T_max  0.852
_exptl_absorpt_correction_T_min  0.815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.676
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         5135
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0424P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.1105
_reflns_number_gt                3389
_reflns_number_total             5135
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            qs3020.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2018828
_cod_database_fobs_code          2018828