Aqua(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')(3,5-dinitrobenzoato-κ<i>O</i>^1^)copper(II) tetrahydrofuran monosolvate
Abdullah, Norbani; Mohamadin, M. I.; Safwan, A. P.; Tiekink, Edward R. T.; Acta Crystallographica Section E 66 (2010) m1055–m1056; doi:10.1107/S1600536810030436

data_2227488
_publ_section_title
;
 Aqua(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')(3,5-dinitrobenzoato-\k<i>O</i>^1^)copper(II)
 tetrahydrofuran monosolvate
;
_journal_coeditor_code           HB5590
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1055
_journal_page_last               m1056
_journal_paper_doi               10.1107/S1600536810030436
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Cu (C7 H3 N2 O6)2 (C10 H8 N2) (H2 O)], C4 H8 O'
_chemical_formula_moiety         'C24 H16 Cu N6 O13, C4 H8 O'
_chemical_formula_sum            'C28 H24 Cu N6 O14'
_chemical_formula_weight         732.08
_chemical_name_systematic
;
Aqua(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')(3,5-dinitrobenzoato-
\k<i>O</i>^1^)copper(II) tetrahydrofuran monosolvate
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.6424(7)
_cell_length_b                   23.2687(8)
_cell_length_c                   6.5897(2)
_cell_measurement_reflns_used    7872
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.6
_cell_volume                     3011.84(17)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_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  0.035
_diffrn_reflns_av_sigmaI/netI    0.040
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            25602
_diffrn_reflns_theta_full        26.5
_diffrn_reflns_theta_max         26.5
_diffrn_reflns_theta_min         0.9
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.809
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1500
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.50
_refine_diff_density_min         -0.50
_refine_ls_abs_structure_details 'Flack (1983), 2809 Friedel pairs'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.28
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         6223
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.28
_refine_ls_R_factor_all          0.065
_refine_ls_R_factor_gt           0.060
_refine_ls_shift/su_max_lt       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^)+(0.0125P)^2^+10.1609P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.133
_refine_ls_wR_factor_ref         0.134
_reflns_number_gt                5759
_reflns_number_total             6223
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5590.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C28 H24 Cu N6 O14 '
_cod_database_code               2227488
_cod_database_fobs_code          2227488