<i>catena</i>-Poly[[diaquacadmium(II)]-μ-3,3'-(<i>p</i>-phenylene)diacrylato]
Chun-Bo Liu; Lu Lu; Zhan-Lin Xu; Qing-Wei Wang; Acta Crystallographica Section E 63 (2007) m2595–m2595; doi:10.1107/S1600536807046909

data_2215522
_publ_section_title
<i>catena</i>-Poly[[diaquacadmium(II)]-\m-3,3'-(<i>p</i>-phenylene)diacrylato]
_journal_coeditor_code           HB2555
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2595
_journal_page_last               m2595
_journal_paper_doi               10.1107/S1600536807046909
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cd (C12 H10 O4) (H2 O)2]'
_chemical_formula_moiety         'C12 H12 Cd O6'
_chemical_formula_sum            'C12 H12 Cd O6'
_chemical_formula_weight         364.62
_chemical_name_systematic
;
catena-Poly[[diaquacadmium(II)]-\m-3,3'-(p-phenylene)diacrylato]
;
_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   'difmap (O-H) and geom (C-H)'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.983(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.857(3)
_cell_length_b                   5.3296(14)
_cell_length_c                   20.030(5)
_cell_measurement_reflns_used    1235
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.09
_cell_measurement_theta_min      2.04
_cell_volume                     1261.0(6)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  'SHELXTL (Bruker, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX CCD'
_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  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0196
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            3315
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.09
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    1.751
_exptl_absorpt_correction_T_max  0.716
_exptl_absorpt_correction_T_min  0.574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.921
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.348
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         1235
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0206
_refine_ls_R_factor_gt           0.0197
_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^)+(0.0216P)^2^+1.4532P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0456
_refine_ls_wR_factor_ref         0.0461
_reflns_number_gt                1199
_reflns_number_total             1235
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2555.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2215522
_cod_database_fobs_code          2215522