<i>catena</i>-Poly[[bis(2-nitrobenzoato-κ<i>O</i>)copper(II)]di-μ-3-pyridylmethanol-κ^2^<i>N</i>,<i>O</i>;κ^2^<i>O</i>:<i>N</i>]
Petra Stachová; Dušan Valigura; Marian Koman; Glowiak Tadeus; Acta Crystallographica Section E 61 (2005) m994–m996; doi:10.1107/S1600536805011608

data_2205801
_publ_section_title
<i>catena</i>-Poly[[bis(2-nitrobenzoato-\k<i>O</i>)copper(II)]di-\m-3-pyridylmethanol-\k^2^<i>N</i>,<i>O</i>;\k^2^<i>O</i>:<i>N</i>]
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m994
_journal_page_last               m996
_journal_paper_doi               10.1107/S1600536805011608
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cu (C7 H4 N O4)2 (C6 H7 N O)2]'
_chemical_formula_moiety         'C26 H22 Cu N4 O10'
_chemical_formula_sum            'C26 H22 Cu N4 O10'
_chemical_formula_weight         614.03
_chemical_name_systematic
;
Bis(3-nitrobenzoato)bis(3-pyridylmethanol-N,O)copper(II) complex
;
_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
_cell_angle_alpha                83.72(3)
_cell_angle_beta                 77.11(3)
_cell_angle_gamma                80.69(3)
_cell_formula_units_Z            1
_cell_length_a                   6.6920(13)
_cell_length_b                   7.6470(15)
_cell_length_c                   12.997(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      11.6
_cell_measurement_theta_min      3.9
_cell_volume                     637.9(2)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2001)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2001)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Kuma KM-4 CCD diffractometer'
_diffrn_measurement_method       '\w 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  0.0175
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4407
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         3.83
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.924
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(COSABS99; Starynowicz, 1999)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             315
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.527
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.086
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         2788
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_restrained_S_obs      1.100
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0247
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0342P)^2^+0.2981P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0656
_refine_ls_wR_factor_ref         0.0649
_reflns_number_gt                2663
_reflns_number_total             2788
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            sj6056.cif
_cod_data_source_block           I
_cod_database_code               2205801
_cod_database_fobs_code          2205801