Crystal structure of a Cu^II^ complex with a bridging ligand: poly[[pentakis[μ~2~-1,1'-(butane-1,4-diyl)bis(1<i>H</i>-imidazole)-κ^2^<i>N</i>^3^:<i>N</i>^3'^]dicopper(II)] tetranitrate tetrahydrate]
Wu, Fayuan; Shang, Mengxiang; Li, Shihua; Zhao, Yu; Acta Crystallographica Section E 70 (2014) 503–506; doi:10.1107/S1600536814024477

data_2240194
_publ_section_title
;
 Crystal structure of a Cu^II^ complex with a bridging ligand:
 poly[[pentakis[\m~2~-1,1'-(butane-1,4-diyl)bis(1<i>H</i>-imidazole)-\k^2^<i>N</i>^3^:<i>N</i>^3'^]dicopper(II)]
 tetranitrate tetrahydrate]
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              503
_journal_page_last               506
_journal_paper_doi               10.1107/S1600536814024477
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Cu2 (C10 H14 N4)5] (N O3)4, 4H2 O'
_chemical_formula_moiety         'C50 H70 Cu2 N20 2+, 4(N O3 -), 4(H2 O)'
_chemical_formula_sum            'C50 H78 Cu2 N24 O16'
_chemical_formula_weight         1398.44
_chemical_name_systematic
'Poly[[pentakis[\m~2~-1,1'-(butane-1,4-diyl)bis(1<i>H</i>-imidazole)-\k^2^<i>N</i>^3^:<i>N</i>^3'^]dicopper(II)] tetranitrate tetrahydrate]'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.034(4)
_cell_length_b                   13.057(3)
_cell_length_c                   24.979(5)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3.0
_cell_volume                     6534(2)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2012)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scan'
_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  0.1112
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            48000
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.733
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2012)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2928
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_platon_squeeze_details
;
;
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.386
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         5763
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1151
_refine_ls_R_factor_gt           0.0601
_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^)+(0.0868P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1446
_refine_ls_wR_factor_ref         0.1724
_reflns_number_gt                3398
_reflns_number_total             5763
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fk2083sup1.cf
_cod_data_source_block           I
_cod_database_code               2240194
_cod_database_fobs_code          2240194