A one-dimensional zigzag coordination polymer: <i>catena</i>-poly[[[triaquacadmium(II)]-[μ-2,2'-(5-methyl-1,3-phenylenedioxy)diacetato-κ^4^<i>O</i>,<i>O</i>':<i>O</i>'',<i>O</i>''']] monohydrate]
Lin, Ying; Wei, Yun; Wei, Xian-Wen; Zhang, Hong-Tao; Acta Crystallographica Section E 64 (2008) m280–m281; doi:10.1107/S1600536807068031

data_2217603
_publ_section_title
;A one-dimensional zigzag coordination polymer:
 <i>catena</i>-poly[[[triaquacadmium(II)]-[\m-2,2'-(5-methyl-1,3-phenylenedioxy)diacetato-\k^4^<i>O</i>,<i>O</i>':<i>O</i>'',<i>O</i>''']]
 monohydrate]
;
_journal_coeditor_code           OB2104
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m280
_journal_page_last               m281
_journal_paper_doi               10.1107/S1600536807068031
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cd (C11 H10 O6) (H2 O)3], H2 O'
_chemical_formula_moiety         'C11 H16 Cd O9, H2 O'
_chemical_formula_structural     '(Cd (C11 H10 O6) (H2 O)3) (H2 O)'
_chemical_formula_sum            'C11 H18 Cd O10'
_chemical_formula_weight         422.66
_chemical_name_systematic
;
<i>catena</i>-poly[[[triaquacadmium(II)]-[\m-2,2'-(5-methyl-1,3-
phenylenedioxy)diacetato-\k^4^<i>O</i>,<i>O</i>':<i>O</i>'',<i>O</i>''']]
monohydrate]
;
_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           SHELXL-97
_cell_angle_alpha                85.294(19)
_cell_angle_beta                 82.52(2)
_cell_angle_gamma                88.44(2)
_cell_formula_units_Z            2
_cell_length_a                   7.3792(11)
_cell_length_b                   8.6946(12)
_cell_length_c                   11.9495(17)
_cell_measurement_reflns_used    1908
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.52
_cell_measurement_theta_min      2.35
_cell_volume                     757.48(19)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      274(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0604
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5397
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    1.490
_exptl_absorpt_correction_T_max  0.9709
_exptl_absorpt_correction_T_min  0.7169
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.853
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.747
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2647
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0397
_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^)+(0.0479P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0928
_reflns_number_gt                2121
_reflns_number_total             2647
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob2104.cif
_cod_data_source_block           I
_cod_original_cell_volume        757.47(19)
_cod_database_code               2217603
_cod_database_fobs_code          2217603