<i>catena</i>-Poly[[(diaquazinc)-μ-3-carboxypyrazine-2-carboxylato-κ^4^<i>N</i>^1^,<i>O</i>^2^;<i>N</i>^4^,<i>O</i>^3^] nitrate]
Starosta, Wojciech; Leciejewicz, Janusz; Acta Crystallographica Section E 68 (2012) m75–; doi:10.1107/S1600536811054031

data_2233229
_publ_section_title
;
 <i>catena</i>-Poly[[(diaquazinc)-\m-3-carboxypyrazine-2-carboxylato-\k^4^<i>N</i>^1^,<i>O</i>^2^;<i>N</i>^4^,<i>O</i>^3^]
 nitrate]
;
_journal_coeditor_code           KP2377
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m75
_journal_paper_doi               10.1107/S1600536811054031
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Zn (C6 H3 N2 O4) (H2 O)2] N O3'
_chemical_formula_moiety         'C6 H7 N2 O6 Zn +, N O3 -'
_chemical_formula_sum            'C6 H7 N3 O9 Zn'
_chemical_formula_weight         330.52
_chemical_name_systematic
;
<i>catena</i>-Poly[[(diaquazinc)-\m-3-carboxypyrazine-2-carboxylato-
\k^4^<i>N</i>^1^,<i>O</i>^2^;<i>N</i>^4^,<i>O</i>^3^] nitrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 100.48(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7431(17)
_cell_length_b                   10.867(2)
_cell_length_c                   11.412(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      6
_cell_volume                     1066.2(4)
_computing_cell_refinement       'KM-4 Software (Kuma, 1996)'
_computing_data_collection       'KM-4 Software (Kuma, 1996)'
_computing_data_reduction        'DATAPROC (Kuma, 2001)'
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Kuma KM-4 four-circle'
_diffrn_measurement_method       'profile data from \w/2\q 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  0.0122
_diffrn_reflns_av_sigmaI/netI    0.0218
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3232
_diffrn_reflns_theta_full        30.06
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         2.61
_diffrn_standards_decay_%        1.64
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.358
_exptl_absorpt_correction_T_max  0.74741
_exptl_absorpt_correction_T_min  0.63550
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'(<i>CrysAlis RED</i>; Oxford Diffraction, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.059
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.199
_exptl_crystal_size_mid          0.189
_exptl_crystal_size_min          0.149
_refine_diff_density_max         0.810
_refine_diff_density_min         -0.479
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         3101
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0564P)^2^+0.8069P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0967
_reflns_number_gt                2397
_reflns_number_total             3101
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            kp2377.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P 2yn '
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2233229
_cod_database_fobs_code          2233229