<i>catena</i>-Poly[[(di-2-pyridylamine-κ^2^<i>N</i>,<i>N</i>')copper(I)]-μ-isothiocyanato-κ^2^<i>S</i>:<i>S</i>]
Zhou, Rui; Ng, Seik Weng; Acta Crystallographica Section E 62 (2006) m1873–m1874; doi:10.1107/S1600536806027309

data_2209771
_publ_section_title
<i>catena</i>-Poly[[(di-2-pyridylamine-\k^2^<i>N</i>,<i>N</i>')copper(I)]-\m-isothiocyanato-\k^2^<i>S</i>:<i>S</i>]
_journal_coeditor_code           BT2142
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1873
_journal_page_last               m1874
_journal_paper_doi               10.1107/S1600536806027309
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu (N C S) (C10 H9 N3)]'
_chemical_formula_moiety         'C11 H9 Cu N4 S'
_chemical_formula_sum            'C11 H9 Cu N4 S'
_chemical_formula_weight         292.82
_chemical_name_systematic
;
catena-Poly[[(di-2-pyridylamine-\k^2^N,N')copper(I)]-\m-isothiocyanato-
\k^2^S:S]
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.4320(10)
_cell_length_b                   3.8123(3)
_cell_length_c                   16.7340(10)
_cell_measurement_reflns_used    2006
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      24.2
_cell_measurement_theta_min      2.4
_cell_volume                     1112.07(13)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Bruker 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  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6277
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.34
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.130
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_correction_T_min  0.570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Column
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.58
_refine_diff_density_min         -0.32
_refine_ls_abs_structure_details 'Flack (1983), 1164 Friedel pairs'
_refine_ls_abs_structure_Flack   0.04(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2467
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0399
_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^)+(0.0649P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1050
_reflns_number_gt                2299
_reflns_number_total             2467
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2142.cif
_cod_data_source_block           I
_cod_original_cell_volume        1112.1(2)
_cod_database_code               2209771
_cod_database_fobs_code          2209771