A Series of Cd(II) and Zn(II) Coordination Polymers with Helical Subunits Assembled from a Versatile 3-(4-hydroxypyridinium-1-yl) Phthalic Acid and N-Donor Ancillary Coligands
Sun, Xiao-Li; Wang, Zhi-Jie; Zang, Shuang-Quan; Song, Wen-Chao; Du, Chen-Xia; Crystal Growth & Design 12 (2012) 4431–; doi:10.1021/cg300612k

data_4506672
_publ_section_title
;
 A Series of Cd(II) and Zn(II) Coordination Polymers with Helical
 Subunits Assembled from a Versatile 3-(4-hydroxypyridinium-1-yl)
 Phthalic Acid and N-Donor Ancillary Coligands
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4431
_journal_paper_doi               10.1021/cg300612k
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C18 H11 N2 O5 Zn'
_chemical_formula_sum            'C18 H11 N2 O5 Zn'
_chemical_formula_weight         400.66
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 99.273(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0309(10)
_cell_length_b                   16.6234(18)
_cell_length_c                   10.7100(12)
_cell_measurement_reflns_used    2984
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.0949
_cell_measurement_theta_min      2.9972
_cell_volume                     1586.8(3)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and 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  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5923
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    1.582
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2009)'
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.987
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2793
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0454
_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^)+(0.0517P)^2^+3.3942P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1249
_reflns_number_gt                2308
_reflns_number_total             2793
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300612k_si_002.cif
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4506672