A helical zinc(II) coordination polymer assembled from 1,3-bis[(pyridin-3-yl)methoxy]benzene and benzene-1,4-dicarboxylic acid
Yu, Cai-Xia; Ma, Feng-Ji; Liu, Lei-Lei; Liu, Cong; Acta Crystallographica Section C 70 (2014) 1178–1180; doi:10.1107/S2053229614025546

data_2019741
_publ_section_title
;
 A helical zinc(II) coordination polymer assembled from
 1,3-bis[(pyridin-3-yl)methoxy]benzene and benzene-1,4-dicarboxylic acid
;
_journal_coeditor_code           YP3085
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1178
_journal_page_last               1180
_journal_paper_doi               10.1107/S2053229614025546
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Zn (C8 H4 O4) (C18 H16 N2 O2) (H2 O)]'
_chemical_formula_moiety         'C26 H22 N2 O7 Zn'
_chemical_formula_sum            'C26 H22 N2 O7 Zn'
_chemical_formula_weight         539.82
_chemical_name_systematic
<i>catena</i>-Poly[[aqua[1,3-bis(pyridine-3-ylmethoxy)benzene-\k<i>N</i>]zinc(II)]-\m~2~-benzene-1,4-dicarboxylato-\k^2^<i>O</i>^1^:<i>O</i>^4^]
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL2013
_cell_angle_alpha                90
_cell_angle_beta                 93.54(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.0706(12)
_cell_length_b                   17.914(4)
_cell_length_c                   21.750(4)
_cell_measurement_reflns_used    5574
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.12
_cell_measurement_theta_min      2.19
_cell_volume                     2360.8(8)
_computing_cell_refinement
;
SAINT (Bruker, 2003)
;
_computing_data_collection
;
APEX2 (Bruker, 2005)
;
_computing_data_reduction
;
SAINT (Bruker, 2003)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            16703
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_min         1.876
_exptl_absorpt_coefficient_mu    1.091
_exptl_absorpt_correction_T_max  0.761
_exptl_absorpt_correction_T_min  0.759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2003)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.261
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4279
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0325P)^2^+0.7485P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0691
_reflns_number_gt                3617
_reflns_number_total             4279
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            yp3085sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        2360.9(8)
_cod_database_code               2019741
_cod_database_fobs_code          2019741
_shelx_estimated_absorpt_t_min   0.772
_shelx_estimated_absorpt_t_max   0.772
_shelx_hkl_checksum              63372
_shelx_res_checksum              29140
_shelxl_version_number           20.13