#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/38/2233877.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2233877
loop_
_publ_author_name
'Li, Jian-Bao'
'Zhou, Li-Li'
'Wu, Man-Hua'
'Jin, Qiong-Hua'
'Zhang, Cun-Lin'
_publ_section_title
;
 catena-Poly[[(isoquinoline-κN)(triphenylphospane-κP)copper(I)]-μ-thiocyanato-κ²N:S]
;
_journal_coeditor_code           HY2511
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m283
_journal_page_last               m284
_journal_paper_doi               10.1107/S1600536812004837
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu (N C S) (C9 H7 N) (C18 H15 P)]'
_chemical_formula_moiety         'C28 H22 Cu N2 P S'
_chemical_formula_sum            'C28 H22 Cu N2 P S'
_chemical_formula_weight         513.05
_chemical_name_systematic
;
catena-Poly[[(isoquinoline-κN)(triphenylphospane-
κP)copper(I)]-μ-thiocyanato-κ²N:S]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.9610(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9573(13)
_cell_length_b                   10.5506(11)
_cell_length_c                   18.9241(18)
_cell_measurement_reflns_used    2854
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.49
_cell_measurement_theta_min      2.55
_cell_volume                     2446.7(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       'φ and ω'
_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  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12067
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    1.062
_exptl_absorpt_correction_T_max  0.8237
_exptl_absorpt_correction_T_min  0.7274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.246
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4313
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0410
_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/[σ²(Fo²)+(0.0387P)²+1.2684P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.1084
_reflns_number_gt                2656
_reflns_number_total             4313
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hy2511.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2233877
_cod_database_fobs_code          2233877
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Cu Cu1 0.60682(4) 0.39666(4) 0.25965(3) 0.04929(17) Uani d . 1 1
P P1 0.75772(8) 0.43807(9) 0.35473(6) 0.0449(3) Uani d . 1 1
S S1 0.44293(9) 0.45262(10) 0.28281(7) 0.0572(3) Uani d . 1 1
N N1 0.6132(3) 0.4852(3) 0.16249(18) 0.0523(9) Uani d . 1 1
N N2 0.4224(3) 0.7158(3) 0.2701(2) 0.0638(10) Uani d . 1 1
C C1 0.6628(3) 0.4305(4) 0.1208(2) 0.0575(11) Uani d . 1 1
H H1 0.6942 0.3515 0.1357 0.069 Uiso calc R 1 1
C C2 0.5675(3) 0.6006(4) 0.1397(2) 0.0581(11) Uani d . 1 1
H H2 0.5312 0.6408 0.1685 0.070 Uiso calc R 1 1
C C3 0.5719(4) 0.6601(4) 0.0774(3) 0.0629(12) Uani d . 1 1
H H3 0.5406 0.7398 0.0650 0.076 Uiso calc R 1 1
C C4 0.6232(3) 0.6021(4) 0.0322(2) 0.0499(10) Uani d . 1 1
C C5 0.6721(3) 0.4842(4) 0.0535(2) 0.0486(10) Uani d . 1 1
C C6 0.7248(4) 0.4218(5) 0.0107(3) 0.0700(13) Uani d . 1 1
H H6 0.7581 0.3440 0.0262 0.084 Uiso calc R 1 1
C C7 0.7275(4) 0.4745(5) -0.0540(3) 0.0770(14) Uani d . 1 1
H H7 0.7627 0.4329 -0.0830 0.092 Uiso calc R 1 1
C C8 0.6774(4) 0.5913(5) -0.0770(3) 0.0744(14) Uani d . 1 1
H H8 0.6794 0.6257 -0.1218 0.089 Uiso calc R 1 1
C C9 0.6265(4) 0.6557(5) -0.0369(3) 0.0653(12) Uani d . 1 1
H H9 0.5939 0.7335 -0.0535 0.078 Uiso calc R 1 1
C C10 0.8397(3) 0.5678(3) 0.3374(2) 0.0437(9) Uani d . 1 1
C C11 0.7862(3) 0.6785(4) 0.3058(2) 0.0566(11) Uani d . 1 1
H H11 0.7108 0.6840 0.2942 0.068 Uiso calc R 1 1
C C12 0.8432(4) 0.7799(4) 0.2916(3) 0.0689(13) Uani d . 1 1
H H12 0.8066 0.8541 0.2716 0.083 Uiso calc R 1 1
C C13 0.9535(4) 0.7718(4) 0.3067(3) 0.0694(13) Uani d . 1 1
H H13 0.9915 0.8398 0.2959 0.083 Uiso calc R 1 1
C C14 1.0081(4) 0.6638(4) 0.3376(2) 0.0641(12) Uani d . 1 1
H H14 1.0833 0.6588 0.3486 0.077 Uiso calc R 1 1
C C15 0.9514(3) 0.5630(4) 0.3524(2) 0.0546(11) Uani d . 1 1
H H15 0.9891 0.4897 0.3731 0.065 Uiso calc R 1 1
C C16 0.8556(3) 0.3077(3) 0.3805(2) 0.0475(10) Uani d . 1 1
C C17 0.9200(3) 0.2820(4) 0.4534(2) 0.0564(11) Uani d . 1 1
H H17 0.9139 0.3318 0.4924 0.068 Uiso calc R 1 1
C C18 0.9935(4) 0.1819(4) 0.4680(3) 0.0672(13) Uani d . 1 1
H H18 1.0364 0.1647 0.5170 0.081 Uiso calc R 1 1
C C19 1.0033(4) 0.1087(4) 0.4113(3) 0.0755(15) Uani d . 1 1
H H19 1.0534 0.0425 0.4216 0.091 Uiso calc R 1 1
C C20 0.9398(4) 0.1320(4) 0.3393(3) 0.0807(15) Uani d . 1 1
H H20 0.9462 0.0814 0.3007 0.097 Uiso calc R 1 1
C C21 0.8663(4) 0.2305(4) 0.3241(3) 0.0645(12) Uani d . 1 1
H H21 0.8230 0.2456 0.2750 0.077 Uiso calc R 1 1
C C22 0.7412(3) 0.4807(4) 0.4436(2) 0.0457(10) Uani d . 1 1
C C23 0.8026(3) 0.5724(4) 0.4911(2) 0.0563(11) Uani d . 1 1
H H23 0.8544 0.6179 0.4772 0.068 Uiso calc R 1 1
C C24 0.7881(4) 0.5973(4) 0.5587(2) 0.0674(13) Uani d . 1 1
H H24 0.8301 0.6592 0.5900 0.081 Uiso calc R 1 1
C C25 0.7125(4) 0.5319(5) 0.5801(3) 0.0747(14) Uani d . 1 1
H H25 0.7030 0.5491 0.6258 0.090 Uiso calc R 1 1
C C26 0.6510(4) 0.4414(5) 0.5342(3) 0.0824(15) Uani d . 1 1
H H26 0.6001 0.3957 0.5489 0.099 Uiso calc R 1 1
C C27 0.6640(4) 0.4169(4) 0.4657(3) 0.0682(13) Uani d . 1 1
H H27 0.6200 0.3565 0.4342 0.082 Uiso calc R 1 1
C C28 0.4320(3) 0.6079(4) 0.2756(2) 0.0466(10) Uani d . 1 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle
N2 Cu1 N1 2_645 103.75(14)
N2 Cu1 P1 2_645 116.93(11)
N1 Cu1 P1 . 110.38(9)
N2 Cu1 S1 2_645 101.00(11)
N1 Cu1 S1 . 110.14(10)
P1 Cu1 S1 . 113.85(4)
C22 P1 C16 . 102.65(18)
C22 P1 C10 . 103.35(17)
C16 P1 C10 . 102.60(17)
C22 P1 Cu1 . 117.32(13)
C16 P1 Cu1 . 114.77(13)
C10 P1 Cu1 . 114.27(13)
C28 S1 Cu1 . 106.87(14)
C1 N1 C2 . 116.9(4)
C1 N1 Cu1 . 120.3(3)
C2 N1 Cu1 . 122.8(3)
N1 C1 C5 . 124.3(4)
N1 C1 H1 . 117.8
C5 C1 H1 . 117.8
C3 C2 N1 . 123.6(4)
C3 C2 H2 . 118.2
N1 C2 H2 . 118.2
C2 C3 C4 . 119.9(4)
C2 C3 H3 . 120.0
C4 C3 H3 . 120.0
C3 C4 C5 . 118.6(4)
C3 C4 C9 . 123.4(4)
C5 C4 C9 . 117.9(4)
C6 C5 C4 . 121.3(4)
C6 C5 C1 . 122.2(4)
C4 C5 C1 . 116.5(4)
C7 C6 C5 . 119.7(5)
C7 C6 H6 . 120.1
C5 C6 H6 . 120.1
C6 C7 C8 . 119.9(5)
C6 C7 H7 . 120.1
C8 C7 H7 . 120.1
C9 C8 C7 . 122.4(5)
C9 C8 H8 . 118.8
C7 C8 H8 . 118.8
C8 C9 C4 . 118.7(4)
C8 C9 H9 . 120.6
C4 C9 H9 . 120.6
C15 C10 C11 . 117.5(4)
C15 C10 P1 . 124.6(3)
C11 C10 P1 . 117.9(3)
C12 C11 C10 . 120.8(4)
C12 C11 H11 . 119.6
C10 C11 H11 . 119.6
C13 C12 C11 . 120.2(4)
C13 C12 H12 . 119.9
C11 C12 H12 . 119.9
C12 C13 C14 . 120.1(4)
C12 C13 H13 . 120.0
C14 C13 H13 . 120.0
C13 C14 C15 . 119.8(4)
C13 C14 H14 . 120.1
C15 C14 H14 . 120.1
C14 C15 C10 . 121.6(4)
C14 C15 H15 . 119.2
C10 C15 H15 . 119.2
C21 C16 C17 . 118.2(4)
C21 C16 P1 . 118.2(3)
C17 C16 P1 . 123.7(3)
C16 C17 C18 . 120.0(4)
C16 C17 H17 . 120.0
C18 C17 H17 . 120.0
C19 C18 C17 . 120.5(4)
C19 C18 H18 . 119.7
C17 C18 H18 . 119.7
C18 C19 C20 . 120.3(4)
C18 C19 H19 . 119.8
C20 C19 H19 . 119.8
C19 C20 C21 . 119.7(5)
C19 C20 H20 . 120.1
C21 C20 H20 . 120.1
C20 C21 C16 . 121.3(4)
C20 C21 H21 . 119.3
C16 C21 H21 . 119.3
C27 C22 C23 . 117.8(4)
C27 C22 P1 . 118.3(3)
C23 C22 P1 . 123.9(3)
C24 C23 C22 . 120.9(4)
C24 C23 H23 . 119.6
C22 C23 H23 . 119.6
C25 C24 C23 . 120.5(5)
C25 C24 H24 . 119.8
C23 C24 H24 . 119.8
C26 C25 C24 . 119.7(5)
C26 C25 H25 . 120.2
C24 C25 H25 . 120.2
C25 C26 C27 . 120.3(5)
C25 C26 H26 . 119.9
C27 C26 H26 . 119.9
C22 C27 C26 . 120.9(4)
C22 C27 H27 . 119.6
C26 C27 H27 . 119.6
N2 C28 S1 . 178.8(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N1 . 2.087(3) y
Cu1 N2 2_645 1.991(4) y
Cu1 P1 . 2.2282(11) y
Cu1 S1 . 2.3781(12) y
P1 C22 . 1.820(4) ?
P1 C16 . 1.826(4) ?
P1 C10 . 1.826(4) ?
S1 C28 . 1.647(4) ?
N1 C1 . 1.303(5) ?
N1 C2 . 1.362(5) ?
N2 C28 . 1.146(4) ?
C1 C5 . 1.435(6) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.352(6) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.385(5) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.395(5) ?
C4 C9 . 1.438(6) ?
C5 C6 . 1.384(6) ?
C6 C7 . 1.355(6) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.394(6) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.340(6) ?
C8 H8 . 0.9300 ?
C9 H9 . 0.9300 ?
C10 C15 . 1.382(5) ?
C10 C11 . 1.390(5) ?
C11 C12 . 1.376(6) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.366(6) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.369(6) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.372(5) ?
C14 H14 . 0.9300 ?
C15 H15 . 0.9300 ?
C16 C21 . 1.385(5) ?
C16 C17 . 1.387(5) ?
C17 C18 . 1.389(6) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.361(6) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.366(6) ?
C19 H19 . 0.9300 ?
C20 C21 . 1.376(6) ?
C20 H20 . 0.9300 ?
C21 H21 . 0.9300 ?
C22 C27 . 1.378(5) ?
C22 C23 . 1.383(5) ?
C23 C24 . 1.378(6) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.361(6) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.361(6) ?
C25 H25 . 0.9300 ?
C26 C27 . 1.385(6) ?
C26 H26 . 0.9300 ?
C27 H27 . 0.9300 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion
N2 Cu1 P1 C22 2_645 -106.25(18)
N1 Cu1 P1 C22 . 135.50(18)
S1 Cu1 P1 C22 . 11.04(15)
N2 Cu1 P1 C16 2_645 14.40(19)
N1 Cu1 P1 C16 . -103.84(18)
S1 Cu1 P1 C16 . 131.69(14)
N2 Cu1 P1 C10 2_645 132.54(18)
N1 Cu1 P1 C10 . 14.30(17)
S1 Cu1 P1 C10 . -110.16(14)
N2 Cu1 S1 C28 2_645 -158.11(19)
N1 Cu1 S1 C28 . -48.89(18)
P1 Cu1 S1 C28 . 75.70(15)
N2 Cu1 N1 C1 2_645 -41.4(3)
P1 Cu1 N1 C1 . 84.6(3)
S1 Cu1 N1 C1 . -148.8(3)
N2 Cu1 N1 C2 2_645 138.9(3)
P1 Cu1 N1 C2 . -95.0(3)
S1 Cu1 N1 C2 . 31.5(3)
C2 N1 C1 C5 . 0.2(6)
Cu1 N1 C1 C5 . -179.5(3)
C1 N1 C2 C3 . -0.5(6)
Cu1 N1 C2 C3 . 179.1(3)
N1 C2 C3 C4 . 1.4(7)
C2 C3 C4 C5 . -1.9(6)
C2 C3 C4 C9 . 176.6(4)
C3 C4 C5 C6 . -179.9(4)
C9 C4 C5 C6 . 1.6(6)
C3 C4 C5 C1 . 1.5(5)
C9 C4 C5 C1 . -177.0(3)
N1 C1 C5 C6 . -179.3(4)
N1 C1 C5 C4 . -0.7(6)
C4 C5 C6 C7 . -1.2(7)
C1 C5 C6 C7 . 177.4(4)
C5 C6 C7 C8 . 0.0(7)
C6 C7 C8 C9 . 0.6(8)
C7 C8 C9 C4 . -0.2(7)
C3 C4 C9 C8 . -179.4(4)
C5 C4 C9 C8 . -1.0(6)
C22 P1 C10 C15 . 98.4(4)
C16 P1 C10 C15 . -8.1(4)
Cu1 P1 C10 C15 . -132.9(3)
C22 P1 C10 C11 . -82.6(3)
C16 P1 C10 C11 . 170.9(3)
Cu1 P1 C10 C11 . 46.0(3)
C15 C10 C11 C12 . -1.2(6)
P1 C10 C11 C12 . 179.8(3)
C10 C11 C12 C13 . 1.7(7)
C11 C12 C13 C14 . -1.5(7)
C12 C13 C14 C15 . 1.0(7)
C13 C14 C15 C10 . -0.6(7)
C11 C10 C15 C14 . 0.7(6)
P1 C10 C15 C14 . 179.6(3)
C22 P1 C16 C21 . 163.7(3)
C10 P1 C16 C21 . -89.3(3)
Cu1 P1 C16 C21 . 35.3(4)
C22 P1 C16 C17 . -16.5(4)
C10 P1 C16 C17 . 90.5(4)
Cu1 P1 C16 C17 . -145.0(3)
C21 C16 C17 C18 . 0.7(6)
P1 C16 C17 C18 . -179.1(3)
C16 C17 C18 C19 . 0.2(6)
C17 C18 C19 C20 . -0.8(7)
C18 C19 C20 C21 . 0.5(8)
C19 C20 C21 C16 . 0.4(7)
C17 C16 C21 C20 . -0.9(6)
P1 C16 C21 C20 . 178.8(4)
C16 P1 C22 C27 . -87.1(3)
C10 P1 C22 C27 . 166.4(3)
Cu1 P1 C22 C27 . 39.7(4)
C16 P1 C22 C23 . 92.0(3)
C10 P1 C22 C23 . -14.5(4)
Cu1 P1 C22 C23 . -141.2(3)
C27 C22 C23 C24 . 1.1(6)
P1 C22 C23 C24 . -178.0(3)
C22 C23 C24 C25 . -0.1(7)
C23 C24 C25 C26 . 0.0(7)
C24 C25 C26 C27 . -0.9(8)
C23 C22 C27 C26 . -2.0(6)
P1 C22 C27 C26 . 177.2(4)
C25 C26 C27 C22 . 1.9(8)
