<i>catena</i>-Poly[[[aqua(pyrazine-2-carboxamide-κ^2^<i>N</i>^1^,<i>O</i>)zinc]-μ-pyrazine-2-carboxamide-κ^3^<i>N</i>^1^,<i>O</i>:<i>N</i>^4^] dinitrate]
Shirvan, Sadif A.; Haydari Dezfuli, Sara; Acta Crystallographica Section E 68 (2012) m627–m628; doi:10.1107/S1600536812016017

data_2234852
_publ_section_title
;
 <i>catena</i>-Poly[[[aqua(pyrazine-2-carboxamide-\k^2^<i>N</i>^1^,<i>O</i>)zinc]-\m-pyrazine-2-carboxamide-\k^3^<i>N</i>^1^,<i>O</i>:<i>N</i>^4^]
 dinitrate]
;
_journal_coeditor_code           XU5508
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m627
_journal_page_last               m628
_journal_paper_doi               10.1107/S1600536812016017
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Zn (C5 H5 N3 O)2 (H2 O)] (N O3)2'
_chemical_formula_moiety         'C10 H12 N6 O3 Zn, 2(N O3)'
_chemical_formula_sum            'C10 H12 N8 O9 Zn'
_chemical_formula_weight         453.67
_chemical_name_systematic
;
<i>catena</i>-Poly[[[aqua(pyrazine-2-carboxamide-
\k^2^<i>N</i>^1^,<i>O</i>)zinc]-\m-pyrazine-2-carboxamide-
\k^3^<i>N</i>^1^,<i>O</i>:<i>N</i>^4^] dinitrate]
;
_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                 97.664(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4889(11)
_cell_length_b                   15.7477(16)
_cell_length_c                   9.9332(10)
_cell_measurement_reflns_used    9288
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.35
_cell_volume                     1626.1(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(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       '\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  0.1234
_diffrn_reflns_av_sigmaI/netI    0.1261
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9288
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    1.582
_exptl_absorpt_correction_T_max  0.240
_exptl_absorpt_correction_T_min  0.070
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.853
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.520
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         3192
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1293
_refine_ls_R_factor_gt           0.0761
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0237P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.1031
_reflns_number_gt                2088
_reflns_number_total             3192
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            xu5508.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2234852
_cod_database_fobs_code          2234852