Poly[[diaquadi-μ~2~-cyanido-bis(μ~2~-pyrazine-2-carboxylato)dicopper(I)copper(II)] dihydrate]
Fan, Guang; Sun, Jia-juan; Zheng, Min-yan; Chen, San-ping; Gao, Sheng-Li; Acta Crystallographica Section E 67 (2011) m822–m823; doi:10.1107/S1600536811019453

data_2230895
_publ_section_title
;
 Poly[[diaquadi-\m~2~-cyanido-bis(\m~2~-pyrazine-2-carboxylato)dicopper(I)copper(II)]
 dihydrate]
;
_journal_coeditor_code           VN2007
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m822
_journal_page_last               m823
_journal_paper_doi               10.1107/S1600536811019453
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu3 (C5 H3 N2 O2)2 (C N)2 (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C12 H10 Cu3 N6 O6, 2(H2 O)'
_chemical_formula_sum            'C12 H14 Cu3 N6 O8'
_chemical_formula_weight         560.91
_chemical_name_systematic
;
Poly[[diaquadi-\m~2~-cyanido-bis(\m~2~-pyrazine-2-\
carboxylato)dicopper(I)copper(II)] dihydrate]
;
_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                 100.768(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.8297(4)
_cell_length_b                   9.4906(3)
_cell_length_c                   7.1272(3)
_cell_measurement_reflns_used    117
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.1
_cell_measurement_theta_min      2.5
_cell_volume                     918.99(6)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL/PC (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4141
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.62
_exptl_absorpt_coefficient_mu    3.496
_exptl_absorpt_correction_T_max  0.8446
_exptl_absorpt_correction_T_min  0.7213
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.027
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             558
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.358
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1615
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0292
_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^)+(0.0484P)^2^+1.5206P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0949
_reflns_number_gt                1269
_reflns_number_total             1615
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            vn2007.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2230895
_cod_database_fobs_code          2230895