The anion exchange reaction of bis(isoquinoline) ionic liquids: self-assembly, crystal structures and thermal properties of ten novel d10 metal (Cu, Ag) halide/thiocyanate supramolecular polymers
Song, Li-Sha; Wang, Hong-Mei; Niu, Yun-Yin; Hou, Hong-Wei; Zhu, Yu; CrystEngComm 14 (2012) 4927–; doi:10.1039/c2ce25103e

data_7208175
_publ_section_title
;
 The anion exchange reaction of bis(isoquinoline) ionic liquids:
 self-assembly, crystal structures and thermal properties of ten novel d10
 metal (Cu, Ag) halide/thiocyanate supramolecular polymers
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              4927
_journal_paper_doi               10.1039/c2ce25103e
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         '0.5(C8 Cu4 N8 S8), C21 H20 N2'
_chemical_formula_sum            'C25 H20 Cu2 N6 S4'
_chemical_formula_weight         659.79
_chemical_name_systematic
;
?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-03-08
_audit_creation_method
;
Olex2 1.1
(compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 111.773(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.580(2)
_cell_length_b                   7.2751(5)
_cell_length_c                   19.7325(17)
_cell_measurement_reflns_used    2885
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      66.9663
_cell_measurement_theta_min      4.8226
_cell_volume                     2610.3(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291.15
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
1 omega -87.00 -53.00 1.0000 16.0000
omega____ theta____ kappa____ phi______ frames
- -42.5000 125.0000 30.0000 34

2 omega -65.00 27.00 1.0000 16.0000
omega____ theta____ kappa____ phi______ frames
- -42.5000 37.0000 -150.0000 92

3 omega -74.00 2.00 1.0000 16.0000
omega____ theta____ kappa____ phi______ frames
- -42.5000 125.0000 -60.0000 76

4 omega -114.00 -18.00 1.0000 16.0000
omega____ theta____ kappa____ phi______ frames
- -42.5000 -37.0000 30.0000 96

5 omega -13.00 28.00 1.0000 16.0000
omega____ theta____ kappa____ phi______ frames
- 55.8625 -37.0000 -90.0000 41

6 omega -11.00 20.00 1.0000 16.0000
omega____ theta____ kappa____ phi______ frames
- 55.8625 -37.0000 -120.0000 31

7 omega -9.00 18.00 1.0000 16.0000
omega____ theta____ kappa____ phi______ frames
- 55.8625 -37.0000 0.0000 27

8 omega 39.00 83.00 1.0000 16.0000
omega____ theta____ kappa____ phi______ frames
- 55.8625 -77.0000 150.0000 44

9 omega -12.00 20.00 1.0000 16.0000
omega____ theta____ kappa____ phi______ frames
- 55.8625 -37.0000 -150.0000 32

10 omega 31.00 57.00 1.0000 16.0000
omega____ theta____ kappa____ phi______ frames
- 55.8625 -107.0000 -48.0000 26

11 omega 87.00 134.00 1.0000 36.0000
omega____ theta____ kappa____ phi______ frames
- 111.7251 -50.0000 -150.0000 47

12 omega 73.00 98.00 1.0000 36.0000
omega____ theta____ kappa____ phi______ frames
- 111.7251 -107.0000 129.0000 25

13 omega 84.00 136.00 1.0000 36.0000
omega____ theta____ kappa____ phi______ frames
- 111.7251 -25.0000 -120.0000 52

14 omega 87.00 116.00 1.0000 36.0000
omega____ theta____ kappa____ phi______ frames
- 111.7251 -50.0000 -120.0000 29

15 omega 41.00 113.00 1.0000 36.0000
omega____ theta____ kappa____ phi______ frames
- 111.7251 -106.0000 -164.0000 72

16 omega 87.00 122.00 1.0000 36.0000
omega____ theta____ kappa____ phi______ frames
- 111.7251 -50.0000 90.0000 35

17 omega 88.00 117.00 1.0000 36.0000
omega____ theta____ kappa____ phi______ frames
- 111.7251 -50.0000 30.0000 29

18 omega 131.00 174.00 1.0000 36.0000
omega____ theta____ kappa____ phi______ frames
- 111.7251 111.0000 0.0000 43

19 omega 101.00 168.00 1.0000 36.0000
omega____ theta____ kappa____ phi______ frames
- 111.7251 111.0000 -120.0000 67

20 omega 96.00 126.00 1.0000 36.0000
omega____ theta____ kappa____ phi______ frames
- 111.7251 50.0000 -180.0000 30

21 omega 92.00 133.00 1.0000 36.0000
omega____ theta____ kappa____ phi______ frames
- 111.7251 -50.0000 -90.0000 41

22 omega 88.00 120.00 1.0000 36.0000
omega____ theta____ kappa____ phi______ frames
- 111.7251 -50.0000 -30.0000 32

23 omega 94.00 177.00 1.0000 36.0000
omega____ theta____ kappa____ phi______ frames
- 111.7251 50.0000 -60.0000 83

24 omega 83.00 178.00 1.0000 36.0000
omega____ theta____ kappa____ phi______ frames
- 111.7251 25.0000 -120.0000 95

25 omega 87.00 112.00 1.0000 36.0000
omega____ theta____ kappa____ phi______ frames
- 111.7251 -50.0000 -180.0000 25

26 omega 118.00 177.00 1.0000 36.0000
omega____ theta____ kappa____ phi______ frames
- 111.7251 111.0000 -180.0000 59

27 omega 41.00 110.00 1.0000 36.0000
omega____ theta____ kappa____ phi______ frames
- 111.7251 -97.0000 1.0000 69

28 omega 117.00 178.00 1.0000 36.0000
omega____ theta____ kappa____ phi______ frames
- 111.7251 111.0000 30.0000 61

29 omega 55.00 94.00 1.0000 36.0000
omega____ theta____ kappa____ phi______ frames
- 111.7251 -113.0000 -40.0000 39

30 omega -113.00 -21.00 1.0000 16.0000
omega____ theta____ kappa____ phi______ frames
- -42.5000 -50.0000 150.0000 92

31 omega -113.00 -21.00 1.0000 16.0000
omega____ theta____ kappa____ phi______ frames
- -42.5000 -50.0000 -30.0000 92

32 omega -113.00 -21.00 1.0000 16.0000
omega____ theta____ kappa____ phi______ frames
- -42.5000 -50.0000 -120.0000 92
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0362527000
_diffrn_orient_matrix_UB_12      0.0489413000
_diffrn_orient_matrix_UB_13      0.0815893000
_diffrn_orient_matrix_UB_21      0.0757430000
_diffrn_orient_matrix_UB_22      -0.0520038000
_diffrn_orient_matrix_UB_23      -0.0012946000
_diffrn_orient_matrix_UB_31      0.0108351000
_diffrn_orient_matrix_UB_32      0.1995319000
_diffrn_orient_matrix_UB_33      -0.0202611000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9076
_diffrn_reflns_theta_full        67.08
_diffrn_reflns_theta_max         67.08
_diffrn_reflns_theta_min         4.83
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_exptl_absorpt_coefficient_mu    5.228
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            crimson
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.795
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2344
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0420
_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/[\s^2^(Fo^2^)+(0.0484P)^2^+3.7153P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1099
_reflns_number_gt                1893
_reflns_number_total             2344
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25103e.txt
_cod_data_source_block           9
_cod_database_code               7208175
_chemical_oxdiff_formula         'C11 H10 S O2'
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97