A novel three-dimensional supramolecular coordination polymer: poly[[diaquadicadmium(II)-di-μ~2~-4,4'-bipyridyl-di-μ~2~-2-sulfonatobenzoato] dihydrate]
Su, Wei; Bi, Wen-Hua; Li, Xing; Cao, Rong; Acta Crystallographica Section C 61 (2005) m16–m18; doi:10.1107/S0108270104028434

data_2014686
_publ_section_title
;A novel three-dimensional supramolecular coordination polymer:
 poly[[diaquadicadmium(II)-di-\m~2~-4,4'-bipyridyl-di-\m~2~-2-sulfonatobenzoato]
 dihydrate]
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m16
_journal_page_last               m18
_journal_paper_doi               10.1107/S0108270104028434
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Cd2 (C7 H4 O5 S1)2 (C10 H8 N2)2 (H2 O)2] , 2H2 O'
_chemical_formula_moiety         'C34 H28 Cd2 N4 O12 S2 , 2H2 O'
_chemical_formula_sum            'C34 H32 Cd2 N4 O14 S2'
_chemical_formula_weight         1009.6
_chemical_name_systematic
;poly[[diaquadicadmium(II)-di-\m~2~-4,4'-bipyridyl-di-\m~2~-2-sulfonatobenzoato]
dihydrate]
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.483(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.888(5)
_cell_length_b                   11.722(5)
_cell_length_c                   20.258(7)
_cell_measurement_reflns_used    6223
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.17
_cell_volume                     3705(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2002)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    SHELXL97
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Mercury70 (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14147
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.335
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.861
_refine_diff_density_min         -0.606
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4254
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          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^)+(0.0244P)^2^+6.0536P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0588
_refine_ls_wR_factor_ref         0.0599
_reflns_number_gt                4059
_reflns_number_total             4254
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1351.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3706(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2014686
_cod_database_fobs_code          2014686