<i>catena</i>-Poly[hemi{bis[4'-(3-pyridyl)-2,2':6',2''-terpyridine-κ^3^<i>N</i>^1^,<i>N</i>^1'^,<i>N</i>^1''^]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) m814–; doi:10.1107/S1600536809023356

data_2222521
_publ_section_title
;<i>catena</i>-Poly[hemi{bis[4'-(3-pyridyl)-2,2':6',2''-terpyridine-\k^3^<i>N</i>^1^,<i>N</i>^1'^,<i>N</i>^1''^]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           ZL2221
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m814
_journal_paper_doi               10.1107/S1600536809023356
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu (C20 H14 N4)2] [Cu2 (N C S)4]'
_chemical_formula_moiety         'C40 H28 Cu N8, 2(C2 Cu N2 S2)'
_chemical_formula_sum            'C44 H28 Cu3 N12 S4'
_chemical_formula_weight         1043.64
_chemical_name_systematic
;<i>catena</i>-Poly[hemi{bis[4'-(3-pyridyl)-2,2':6',2''-terpyridine-
\k^3^<i>N</i>^1^,<i>N</i>^1'^,<i>N</i>^1''^]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                82.6070(10)
_cell_angle_beta                 87.7320(10)
_cell_angle_gamma                80.1320(10)
_cell_formula_units_Z            2
_cell_length_a                   10.0031(6)
_cell_length_b                   10.2202(6)
_cell_length_c                   21.2612(12)
_cell_measurement_reflns_used    4926
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.18
_cell_measurement_theta_min      2.36
_cell_volume                     2123.3(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 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0362
_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            16747
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    1.736
_exptl_absorpt_correction_T_max  0.8320
_exptl_absorpt_correction_T_min  0.7687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1054
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.499
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         8252
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0436
_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^)+(0.0476P)^2^+1.2038P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0970
_refine_ls_wR_factor_ref         0.1031
_reflns_number_gt                6751
_reflns_number_total             8252
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2221.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2222521
_cod_database_fobs_code          2222521