A one-dimensional coordination polymer of copper(II) with 2-pyrazinecarboxylate
Bo Zheng; Gang Liu; Lei Gou; Dao-Yong Wang; Huai-Ming Hu; Acta Crystallographica Section E 61 (2005) m499–m501; doi:10.1107/S1600536805003788

data_2205268
_publ_section_title
;
 A one-dimensional coordination polymer of copper(II) with
 2-pyrazinecarboxylate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m499
_journal_page_last               m501
_journal_paper_doi               10.1107/S1600536805003788
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cu (C5 H3 N2 O2) (N O3) (H2 O)]'
_chemical_formula_moiety         'C5 H5 Cu N3 O6'
_chemical_formula_sum            'C5 H5 Cu N3 O6'
_chemical_formula_weight         266.66
_chemical_name_systematic
;
catena-poly[[aqua(nitrato-\k^2^O,O')copper(II)]-\m-pyrazine-2-carboxylato-
\k^3^N^1^,O:N^4^]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 102.354(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.027(5)
_cell_length_b                   6.3196(17)
_cell_length_c                   13.382(4)
_cell_measurement_reflns_used    3139
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.12
_cell_volume                     1737.1(8)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 2001)'
_computing_data_reduction        RAPID-AUTO
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  'SHELXTL (Siemens, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_av_sigmaI/netI    0.1356
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3139
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.12
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.531
_exptl_absorpt_correction_T_max  0.838
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    2.039
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.839
_refine_ls_extinction_coef       0.0006(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.813
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         1966
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.813
_refine_ls_R_factor_all          0.1006
_refine_ls_R_factor_gt           0.0473
_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^)+(0.0481P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1106
_reflns_number_gt                948
_reflns_number_total             1966
_reflns_threshold_expression     I>2\s(I)'
_cod_data_source_file            hb6148.cif
_cod_data_source_block           I
_cod_original_cell_volume        1737.0(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2205268
_cod_database_fobs_code          2205268