Poly[μ~2~-chlorido-dichlorido[μ~2~-4'-(4-pyridyl)-2,2':6',2''-terpyridine]copper(I)copper(II)]
Zhu, Chao-Ying; Acta Crystallographica Section E 67 (2011) m639–; doi:10.1107/S1600536811014759

data_2230088
_publ_section_title
;
 Poly[\m~2~-chlorido-dichlorido[\m~2~-4'-(4-pyridyl)-2,2':6',2''-terpyridine]copper(I)copper(II)]
;
_journal_coeditor_code           NG5143
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m639
_journal_paper_doi               10.1107/S1600536811014759
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu2 Cl3 (C20 H14 N4)]'
_chemical_formula_moiety         'C20 H14 Cl3 Cu2 N4'
_chemical_formula_sum            'C20 H14 Cl3 Cu2 N4'
_chemical_formula_weight         543.78
_chemical_name_systematic
;
Poly[\m~2~-chlorido-dichlorido[\m~2~-4'-(4-pyridyl)-2,2':6',2''-
terpyridine]copper(I)copper(II)]
;
_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           SHELXL97
_cell_angle_alpha                79.512(2)
_cell_angle_beta                 85.036(2)
_cell_angle_gamma                88.202(2)
_cell_formula_units_Z            2
_cell_length_a                   8.1389(8)
_cell_length_b                   9.8161(10)
_cell_length_c                   12.4823(13)
_cell_measurement_reflns_used    1056
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.442
_cell_volume                     976.78(17)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART'
_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  0.0144
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7840
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    2.603
_exptl_absorpt_correction_T_max  0.771
_exptl_absorpt_correction_T_min  0.694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.849
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             542
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.339
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3778
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0268
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0383P)^2^+0.3983P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0720
_reflns_number_gt                3391
_reflns_number_total             3778
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng5143.cif
_cod_data_source_block           I
_cod_database_code               2230088
_cod_database_fobs_code          2230088