A triclinic polymorph of bis(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')(dicyanamido-κ<i>N</i>)copper(II) perchlorate
Jiao, Rui; Wang, Li; Xu, Feng; Huang, Wei; Acta Crystallographica Section E 63 (2007) m1823–m1823; doi:10.1107/S1600536807026876

data_2214137
_publ_section_title
;A triclinic polymorph of
 bis(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')(dicyanamido-\k<i>N</i>)copper(II)
 perchlorate
;
_journal_coeditor_code           CV2256
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1823
_journal_page_last               m1823
_journal_paper_doi               10.1107/S1600536807026876
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C2 N3) (C10 H8 N2)2] Cl O4'
_chemical_formula_moiety         'C22 H16 Cu N7, Cl O4'
_chemical_formula_sum            'C22 H16 Cl Cu N7 O4'
_chemical_formula_weight         541.41
_chemical_name_systematic
;
bis(2,2'-bipyridine-\k^2^N,N')(dicyanamido-\kN)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                79.953(4)
_cell_angle_beta                 78.131(3)
_cell_angle_gamma                67.468(3)
_cell_formula_units_Z            2
_cell_length_a                   7.6881(12)
_cell_length_b                   9.0059(14)
_cell_length_c                   17.737(3)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.061
_cell_measurement_theta_min      2.360
_cell_volume                     1103.9(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker 1K CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0653
_diffrn_reflns_av_sigmaI/netI    0.1001
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5551
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.36
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.157
_exptl_absorpt_correction_T_max  0.8930
_exptl_absorpt_correction_T_min  0.8365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             550
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.380
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         3839
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0689
_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^)+(0.0664P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1532
_refine_ls_wR_factor_ref         0.1683
_reflns_number_gt                2781
_reflns_number_total             3839
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2256.cif
_cod_data_source_block           I
_cod_database_code               2214137
_cod_database_fobs_code          2214137