An adduct of (1,10-phenanthroline)diperchloratobis(pyridine-4-carboxaldehyde oxime-κ<i>N</i>^1^)copper(II) and pyridine-4-carboxaldehyde oxime
Zhang, Baofeng; Chu, Sheng; Wang, Xiaoqing; Shen, Guangqiu; Wang, Ru-Ji; Acta Crystallographica Section E 59 (2003) m824–m826; doi:10.1107/S1600536803018737

data_2202498
_publ_section_title
;
 An adduct of
 (1,10-phenanthroline)diperchloratobis(pyridine-4-carboxaldehyde
 oxime-\k<i>N</i>^1^)copper(II) and pyridine-4-carboxaldehyde oxime
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m824
_journal_page_last               m826
_journal_paper_doi               10.1107/S1600536803018737
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac
'[Cu (Cl1 O4)2 (C6 H6 N2 O)2 (C12 H8 N2)], C6 H6 N2 O'
_chemical_formula_moiety         'C24 H20 Cl2 Cu N6 O10, C6 H6 N2 O'
_chemical_formula_sum            'C30 H26 Cl2 Cu N8 O11'
_chemical_formula_weight         809.03
_chemical_name_systematic
;
(1,10-phenanthroline)diperchloratobis(pyridine-4-carboxaldehyde
oxime-\kN^1^)copper(II)--pyridine-4-carboxaldehyde oxime (1/1)
;
_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                104.16(2)
_cell_angle_beta                 90.05(2)
_cell_angle_gamma                107.34(2)
_cell_formula_units_Z            2
_cell_length_a                   8.2981(7)
_cell_length_b                   13.525(2)
_cell_length_c                   16.5280(13)
_cell_measurement_reflns_used    3143
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.4
_cell_measurement_theta_min      2.3
_cell_volume                     1711.4(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15X15microns
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \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  0.0484
_diffrn_reflns_av_sigmaI/netI    0.1193
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7700
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.866
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             826
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.333
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         5970
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1330
_refine_ls_R_factor_gt           0.0686
_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^)+(0.001P)^2^+0.5P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1217
_reflns_number_gt                3289
_reflns_number_total             5970
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6266.cif
_cod_data_source_block           I
_cod_original_cell_volume        1711.3(4)
_cod_database_code               2202498
_cod_database_fobs_code          2202498