<i>catena</i>-Poly[[[aqua(1,10-phenanthroline)zinc(II)]-μ-3,3'-(<i>p</i>-phenylene)diacrylato] hemihydrate]
Li, Ya-Ping; Sun, Da-Jun; Zang, Hu; Su, Guan-Fang; Li, Yu-Lin; Acta Crystallographica Section E 65 (2009) m944–; doi:10.1107/S1600536809025665

data_2222540
_publ_section_title
;<i>catena</i>-Poly[[[aqua(1,10-phenanthroline)zinc(II)]-\m-3,3'-(<i>p</i>-phenylene)diacrylato]
 hemihydrate]
;
_journal_coeditor_code           AT2836
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m944
_journal_paper_doi               10.1107/S1600536809025665
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Zn (C12 H8 O4) (C12 H8 N2) (H2 O)], 0.5H2 O'
_chemical_formula_moiety         'C24 H18 N2 O5 Zn, 0.5(H2 O1)'
_chemical_formula_sum            'C24 H19 N2 O5.5 Zn'
_chemical_formula_weight         488.78
_chemical_name_systematic
;
<i>catena</i>-Poly[[[aqua(1,10-phenanthroline)zinc(II)]-\m-3,3'-(<i>p</i>-
phenylene)diacrylato] hemihydrate]
;
_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                67.219(5)
_cell_angle_beta                 76.434(5)
_cell_angle_gamma                89.555(5)
_cell_formula_units_Z            2
_cell_length_a                   8.959(5)
_cell_length_b                   11.505(5)
_cell_length_c                   11.691(5)
_cell_measurement_reflns_used    3887
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      3.01
_cell_volume                     1075.4(9)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX 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  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6674
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         4.20
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.184
_exptl_absorpt_correction_T_max  0.792
_exptl_absorpt_correction_T_min  0.701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             502
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.895
_refine_diff_density_min         -0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         3887
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0361
_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^)+(0.0712P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1010
_reflns_number_gt                3193
_reflns_number_total             3887
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2836.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C24 H19 N2 O5.5 Zn1'
_cod_database_code               2222540
_cod_database_fobs_code          2222540