Crystal structure of <i>catena</i>-poly[[aquabis(4-formylbenzoato)-κ^2^<i>O</i>^1^,<i>O</i>^1'^;κ<i>O</i>^1^-zinc]-μ-pyrazine-κ^2^<i>N</i>:<i>N</i>']
Aşkın, Gülçin Şefiye; Çelik, Fatih; Dilek, Nefise; Necefoğlu, Hacali; Hökelek, Tuncer; Acta Crystallographica Section E 71 (2015) 402–405; doi:10.1107/S2056989015005472

data_2240505
_publ_section_title
;
 Crystal structure of
 <i>catena</i>-poly[[aquabis(4-formylbenzoato)-\k^2^<i>O</i>^1^,<i>O</i>^1'^;\k<i>O</i>^1^-zinc]-\m-pyrazine-\k^2^<i>N</i>:<i>N</i>']
;
_journal_coeditor_code           WM5135
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              402
_journal_page_last               405
_journal_paper_doi               10.1107/S2056989015005472
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Zn (C8 H5 O3)2 (C4 H4 N2) (H2 O)]'
_chemical_formula_moiety         'C20 H16 N2 O7 Zn'
_chemical_formula_sum            'C20 H16 N2 O7 Zn'
_chemical_formula_weight         461.74
_chemical_name_systematic
<i>catena</i>-Poly[[aquabis(4-formylbenzoato)-\k^2^<i>O</i>^1^,<i>O</i>^1'^;\k<i>O</i>^1^-zinc]-\m-pyrazine-\k^2^<i>N</i>:<i>N</i>']
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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                 91.764(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.4721(7)
_cell_length_b                   7.1729(2)
_cell_length_c                   23.6377(8)
_cell_measurement_reflns_used    9153
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.72
_cell_volume                     3808.4(2)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2012)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2012)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2012)
;
_computing_molecular_graphics
;
<i>ORTEP-3</i> for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX  (Farrugia, 2012) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
<i>SHELXL97</i> (Sheldrick, 2008)
;
_computing_structure_solution
;
<i>SHELXS97</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART BREEZE CCD diffractometer'
_diffrn_measurement_method       '\f and \w 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  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0191
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            87627
_diffrn_reflns_theta_full        28.42
_diffrn_reflns_theta_max         28.42
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    1.337
_exptl_absorpt_correction_T_max  0.6758
_exptl_absorpt_correction_T_min  0.6284
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2012)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.654
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         9571
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0365P)^2^+4.5517P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1018
_reflns_number_gt                7984
_reflns_number_total             9571
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm5135sup1.cf
_cod_data_source_block           I
_cod_database_code               2240505
_cod_database_fobs_code          2240505