Poly[diaquadi-μ-hydroxido-κ^4^<i>O</i>:<i>O</i>-dinitrato-κ^4^<i>O</i>:<i>O</i>'-bis[3-(pyridin-4-yl-κ<i>N</i>)-5-(pyridin-3-yl)-1,2,4-oxadiazole]dicopper(II)]
Wu, Longfei; Huang, Linxia; Shu, Mouhai; Acta Crystallographica Section E 68 (2012) m422–m423; doi:10.1107/S1600536812010355

data_2234090
_publ_section_title
;
 Poly[diaquadi-\m-hydroxido-\k^4^<i>O</i>:<i>O</i>-dinitrato-\k^4^<i>O</i>:<i>O</i>'-bis[3-(pyridin-4-yl-\k<i>N</i>)-5-(pyridin-3-yl)-1,2,4-oxadiazole]dicopper(II)]
;
_journal_coeditor_code           BG2449
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m422
_journal_page_last               m423
_journal_paper_doi               10.1107/S1600536812010355
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu2 (N O3)2 (O H)2 (C12 H8 N4 O)2 (H2 O)2]'
_chemical_formula_moiety         'C24 H22 Cu2 N10 O12'
_chemical_formula_sum            'C24 H22 Cu2 N10 O12'
_chemical_formula_weight         769.62
_chemical_name_systematic
;
Poly[diaquadi-\m-hydroxido-\k^4^<i>O</i>:<i>O</i>-dinitrato-
\k^4^<i>O</i>:<i>O</i>'-bis[3-(pyridin-4-yl-\k<i>N</i>)-5-(pyridin-3-yl)-
1,2,4-oxadiazole]dicopper(II)]
;
_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                 105.5720(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.7718(11)
_cell_length_b                   5.9088(4)
_cell_length_c                   13.6268(8)
_cell_measurement_reflns_used    5190
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      56.431
_cell_measurement_theta_min      4.759
_cell_volume                     1378.43(15)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), <i>publCIF</i> (Westrip, 2010) and
<i>PLATON</i> (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.1189
_diffrn_reflns_av_sigmaI/netI    0.0822
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7672
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    1.630
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59397
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.854
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.510
_exptl_crystal_size_mid          0.313
_exptl_crystal_size_min          0.078
_refine_diff_density_max         1.143
_refine_diff_density_min         -1.045
_refine_ls_extinction_coef       0.0143(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         2976
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0890P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1306
_refine_ls_wR_factor_ref         0.1389
_reflns_number_gt                2768
_reflns_number_total             2976
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2449.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2019-10-23
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_moiety     'C12 H11 Cu1 N5 O6'
_cod_original_formula_sum        'C12 H11 Cu1 N5 O6'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     384.81
_cod_database_code               2234090
_cod_database_fobs_code          2234090