The one-dimensional polymer poly[[aqua(2,2'-bipyridine)cadmium(II)]-μ-<i>trans</i>-stilbene-4,4'-dicarboxylato]
Wang, Huan-Yu; Gao, Shan; Huo, Li-Hua; Zhao, Jing-Gui; Acta Crystallographica Section E 64 (2008) m162–m163; doi:10.1107/S1600536807065294

data_2216897
_publ_section_title
;The one-dimensional polymer
 poly[[aqua(2,2'-bipyridine)cadmium(II)]-\m-<i>trans</i>-stilbene-4,4'-dicarboxylato]
;
_journal_coeditor_code           BH2152
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m162
_journal_page_last               m163
_journal_paper_doi               10.1107/S1600536807065294
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cd (C16 H10 O4) (C10 H8 N2) (H2 O)]'
_chemical_formula_moiety         'C26 H20 Cd N2 O5'
_chemical_formula_sum            'C26 H20 Cd N2 O5'
_chemical_formula_weight         552.84
_chemical_name_systematic
;
Poly[[aqua(2,2'-bipyridine)cadmium(II)]-
\m-<i>trans</i>-stilbene-4,4'-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
_audit_creation_method           SHELXL97
_cell_angle_alpha                98.90(3)
_cell_angle_beta                 115.07(3)
_cell_angle_gamma                102.95(3)
_cell_formula_units_Z            2
_cell_length_a                   10.543(2)
_cell_length_b                   10.838(2)
_cell_length_c                   11.442(2)
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.11
_cell_volume                     1107.0(6)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'RAPID-AUTO (Rigaku, 1998)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1998)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \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  0.0187
_diffrn_reflns_av_sigmaI/netI    0.0238
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10929
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.029
_exptl_absorpt_correction_T_max  0.8610
_exptl_absorpt_correction_T_min  0.7147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.343
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         5024
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0341P)^2^+0.8869P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.0730
_reflns_number_gt                4482
_reflns_number_total             5024
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2152.cif
_cod_data_source_block           I
_cod_database_code               2216897
_cod_database_fobs_code          2216897