Bis(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')(nitrato-κ<i>O</i>)copper(II) perchlorate
Zhu, Yu; Wu, Yun-Long; Huang, Chun-Xia; Xie, Ji-Min; Acta Crystallographica Section E 67 (2011) m306–; doi:10.1107/S1600536811002571

data_2229438
_publ_section_title
;
 Bis(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')(nitrato-\k<i>O</i>)copper(II)
 perchlorate
;
_journal_coeditor_code           KP2303
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m306
_journal_paper_doi               10.1107/S1600536811002571
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (N O3) (C10 H8 N2)2] Cl O4'
_chemical_formula_moiety         'C20 H16 Cu N5 O3 +, Cl O4 -'
_chemical_formula_sum            'C20 H16 Cl Cu N5 O7'
_chemical_formula_weight         537.38
_chemical_name_systematic
;
Bis(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')(nitrato-\k<i>O</i>)copper(II)
perchlorate
;
_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                76.15(3)
_cell_angle_beta                 81.46(4)
_cell_angle_gamma                78.86(3)
_cell_formula_units_Z            2
_cell_length_a                   7.5882(15)
_cell_length_b                   10.473(2)
_cell_length_c                   14.041(3)
_cell_measurement_reflns_used    4693
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.9704
_cell_measurement_theta_min      3.1407
_cell_volume                     1056.9(4)
_computing_cell_refinement       'CrystalClear (Rigaku, 2007)'
_computing_data_collection       'CrystalClear (Rigaku, 2007)'
_computing_data_reduction        'CrystalClear (Rigaku, 2007)'
_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      295(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Rigaku Saturn 724'
_diffrn_measurement_method       \w
_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  0.0189
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10121
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         3.14
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.216
_exptl_absorpt_correction_T_max  0.803
_exptl_absorpt_correction_T_min  0.747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2007)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             546
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.484
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         4037
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0453P)^2^+0.3686P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0876
_reflns_number_gt                3579
_reflns_number_total             4037
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            kp2303.cif
_cod_data_source_block           I
_cod_database_code               2229438
_cod_database_fobs_code          2229438