Disorder in the anionic part of <i>catena</i>-poly[[(pyrazine-2-carboxylato)copper(II)]-μ-pyrazine-2-carboxylato]
Albanez, Joselyn; Brito, Iván; Cárdenas, Alejandro; López-Rodríguez, Matías; Acta Crystallographica Section E 68 (2012) m498–m499; doi:10.1107/S1600536812012378

data_2234341
_publ_section_title
;
 Disorder in the anionic part of
 <i>catena</i>-poly[[(pyrazine-2-carboxylato)copper(II)]-\m-pyrazine-2-carboxylato]
;
_journal_coeditor_code           MW2061
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m498
_journal_page_last               m499
_journal_paper_doi               10.1107/S1600536812012378
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu (C5 H3 N2 O2)0.88 (C6 H4 N O2)1.12]'
_chemical_formula_moiety         'C11.12 H7.12 Cu N2.88 O4'
_chemical_formula_sum            'C11.12 H7.12 Cu N2.88 O4'
_chemical_formula_weight         308.62
_chemical_name_systematic
;
<i>catena</i>-Poly[[(pyrazine-2-carboxylato)copper(II)]-\m-
pyrazine-2-carboxylato]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                72.38(3)
_cell_angle_beta                 73.35(3)
_cell_angle_gamma                72.06(3)
_cell_formula_units_Z            1
_cell_length_a                   5.1912(10)
_cell_length_b                   7.3362(15)
_cell_length_c                   8.0760(16)
_cell_measurement_reflns_used    2320
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      4.22
_cell_volume                     272.47(11)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
;
ORTEP3 for Windows (Farrugia, 1997) and PLATON (Spek, 2009)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w scans with \k offsets'
_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  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2422
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         4.22
_exptl_absorpt_coefficient_mu    2.018
_exptl_absorpt_correction_T_max  0.690
_exptl_absorpt_correction_T_min  0.459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULABS; Spek, 2009; Blessing, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.881
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             155
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.279
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         1222
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0216
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0201P)^2^+0.1488P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0583
_refine_ls_wR_factor_ref         0.0588
_reflns_number_gt                1196
_reflns_number_total             1222
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            mw2061.cif
_cod_data_source_block           I
_cod_original_cell_volume        272.47(9)
_cod_database_code               2234341
_cod_database_fobs_code          2234341