A helical coordination polymer of zinc(II), 4-hydroxybenzohydrazide and sulfate ions
Zasłona, Halina; Drożdżewski, Piotr; Barys, Maciej; Acta Crystallographica Section C 69 (2013) 229–231; doi:10.1107/S0108270113002758

data_2018829
_publ_section_title
;
 A helical coordination polymer of zinc(II), 4-hydroxybenzohydrazide and
 sulfate ions
;
_journal_coeditor_code           QS3021
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              229
_journal_page_last               231
_journal_paper_doi               10.1107/S0108270113002758
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Zn (S O4) (C7 H8 N2 O2) (H2 O)2]'
_chemical_formula_moiety         'C7 H12 N2 O8 S Zn'
_chemical_formula_sum            'C7 H12 N2 O8 S Zn'
_chemical_formula_weight         349.62
_chemical_name_systematic
;
<i>catena</i>-poly[[diaqua(4-hydroxybenzohydrazide)zinc(II)]-\m-sulfato]
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.98(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.365(5)
_cell_length_b                   5.714(3)
_cell_length_c                   15.357(3)
_cell_measurement_reflns_used    5510
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.91
_cell_measurement_theta_min      2.82
_cell_volume                     1142.8(8)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Kuma KM-4 CCD area-detector'
_diffrn_measurement_method       /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  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21561
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         36.91
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    2.373
_exptl_absorpt_correction_T_max  0.715
_exptl_absorpt_correction_T_min  0.615
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.032
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.669
_refine_diff_density_min         -0.360
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         5510
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0260
_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^)+(0.0411P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0684
_reflns_number_gt                4565
_reflns_number_total             5510
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qs3021.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2018829
_cod_database_fobs_code          2018829