Crystal structure of <i>catena</i>-poly[[diaquacadmium(II)]-μ-3,3'-(1,3-phenylene)diacrylato]
Zhang, Xiao-Ping; Chen, Xin; Huang, Kun-Lin; Acta Crystallographica Section E 71 (2015) m91–m92; doi:10.1107/S2056989015005411

data_2240515
_publ_section_title
;
 Crystal structure of
 <i>catena</i>-poly[[diaquacadmium(II)]-\m-3,3'-(1,3-phenylene)diacrylato]
;
_journal_coeditor_code           XU5838
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m91
_journal_page_last               m92
_journal_paper_doi               10.1107/S2056989015005411
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Cd (C12 H8 O4) (H2 O1)2]'
_chemical_formula_moiety         'C12 H12 Cd O6'
_chemical_formula_sum            'C12 H12 Cd O6'
_chemical_formula_weight         364.62
_chemical_name_systematic
;
<i>catena</i>-Poly[[diaquacadmium(II)]-\m-3,3'-(1,3-phenylene)diacrylato]
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.3145(12)
_cell_length_b                   11.991(3)
_cell_length_c                   19.767(5)
_cell_measurement_reflns_used    1107
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.0
_cell_volume                     1259.7(5)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2008))
;
_computing_publication_material
;
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '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  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3205
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    1.753
_exptl_absorpt_correction_T_max  0.68
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.922
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.926
_refine_diff_density_min         -0.641
_refine_ls_abs_structure_details
;
Flack (1983), 1035 Friedel pairs
;
_refine_ls_abs_structure_Flack   0.07(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         1107
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0392
_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^)+(0.1000P)^2^+7.5572P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1492
_refine_ls_wR_factor_ref         0.1548
_reflns_number_gt                950
_reflns_number_total             1107
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5838sup1.cf
_cod_data_source_block           I
_cod_database_code               2240515
_cod_database_fobs_code          2240515