<i>catena</i>-Poly[[tetraaquacopper(II)]-μ-pyrazine-2-carboxamide-κ^3^<i>N</i>^4^:<i>N</i>^1^,<i>O</i>-[bis(sulfato-κ<i>O</i>)copper(II)]-μ-pyrazine-2-carboxamide-κ^3^<i>N</i>^1^,<i>O</i>:<i>N</i>^4^]
Shirvan, Sadif A.; Haydari Dezfuli, Sara; Acta Crystallographica Section E 68 (2012) m1082–m1083; doi:10.1107/S1600536812031844

data_2236027
_publ_section_title
;
 <i>catena</i>-Poly[[tetraaquacopper(II)]-\m-pyrazine-2-carboxamide-\k^3^<i>N</i>^4^:<i>N</i>^1^,<i>O</i>-[bis(sulfato-\k<i>O</i>)copper(II)]-\m-pyrazine-2-carboxamide-\k^3^<i>N</i>^1^,<i>O</i>:<i>N</i>^4^]
;
_journal_coeditor_code           XU5585
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1082
_journal_page_last               m1083
_journal_paper_doi               10.1107/S1600536812031844
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu2 (S O4)2 (C5 H5 N3 O)2 (H2 O)4]'
_chemical_formula_sum            'C5 H9 Cu N3 O7 S'
_chemical_formula_weight         318.77
_chemical_name_systematic
;
<i>catena</i>-Poly[[tetraaquacopper(II)]-\m-pyrazine-2-carboxamide-
\k^3^<i>N</i>^4^:<i>N</i>^1^,<i>O</i>-[bis(sulfato-\k<i>O</i>)copper(II)]-
\m-pyrazine-2-carboxamide-\k^3^<i>N</i>^1^,<i>O</i>:<i>N</i>^4^]
;
_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                 95.267(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2699(12)
_cell_length_b                   7.3799(7)
_cell_length_c                   11.8669(15)
_cell_measurement_reflns_used    7420
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.81
_cell_volume                     982.81(19)
_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  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008))'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0896
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7420
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    2.467
_exptl_absorpt_correction_T_max  0.9258
_exptl_absorpt_correction_T_min  0.5891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.154
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.827
_refine_diff_density_min         -0.694
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         1928
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0570P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1029
_reflns_number_gt                1544
_reflns_number_total             1928
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5585.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C5 H9 Cu1 N3 O7 S1'
_cod_database_code               2236027
_cod_database_fobs_code          2236027