<i>catena</i>-Poly[hemi[bis(4'-phenyl-2,2':6',2''-terpyridine-κ^3^<i>N</i>)copper(II)] [cuprate(I)-di-μ~2~-thiocyanato-κ^2^<i>N</i>:<i>S</i>;κ^2^<i>S</i>:<i>N</i>]]
Shi, Wen-Juan; Acta Crystallographica Section E 65 (2009) m801–; doi:10.1107/S1600536809023009

data_2222218
_publ_section_title
;<i>catena</i>-Poly[hemi[bis(4'-phenyl-2,2':6',2''-terpyridine-\k^3^<i>N</i>)copper(II)]
 [cuprate(I)-di-\m~2~-thiocyanato-\k^2^<i>N</i>:<i>S</i>;\k^2^<i>S</i>:<i>N</i>]]
;
_journal_coeditor_code           AT2820
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m801
_journal_paper_doi               10.1107/S1600536809023009
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu (C21 H15 N3)2] [Cu2 (N C S)4]'
_chemical_formula_moiety         'C42 H30 Cu N6 2+, 2(C2 Cu N2 S2 -)'
_chemical_formula_sum            'C46 H30 Cu3 N10 S4'
_chemical_formula_weight         1041.66
_chemical_name_systematic
;
<i>catena</i>-Poly[hemi[bis(4'-phenyl-2,2':6',2''-terpyridine-
\k^3^<i>N</i>)copper(II)] [cuprate(I)-di-\m~2~-thiocyanato-
\k^2^<i>N</i>:<i>S/i>;\k^2^<i>S</i>:<i>N</i>]]
;
_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                83.5710(10)
_cell_angle_beta                 89.5660(10)
_cell_angle_gamma                81.6760(10)
_cell_formula_units_Z            2
_cell_length_a                   10.1803(6)
_cell_length_b                   10.1829(6)
_cell_length_c                   21.3203(12)
_cell_measurement_reflns_used    3113
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      22.56
_cell_measurement_theta_min      2.64
_cell_volume                     2173.0(2)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_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      295(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type
;
Bruker SMART APEX area-detector
;
_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  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0540
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            17217
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    1.695
_exptl_absorpt_correction_T_max  0.8225
_exptl_absorpt_correction_T_min  0.7851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1054
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.526
_refine_diff_density_min         -0.888
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         8453
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0552
_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^)+(0.0609P)^2^+1.919P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1259
_refine_ls_wR_factor_ref         0.1412
_reflns_number_gt                5988
_reflns_number_total             8453
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2820.cif
_cod_data_source_block           I
_cod_database_code               2222218
_cod_database_fobs_code          2222218