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_7208183
_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         'C2 Cu N2 S2, C10 H9 N'
_chemical_formula_sum            'C12 H9 Cu N3 S2'
_chemical_formula_weight         322.88
_chemical_name_systematic
;
?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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_date             2011-12-01
_audit_creation_method
;
Olex2 1.1
(compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.857(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8645(6)
_cell_length_b                   17.4604(6)
_cell_length_c                   7.1481(4)
_cell_measurement_reflns_used    2352
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      66.9600
_cell_measurement_theta_min      4.1263
_cell_volume                     1335.97(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_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, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      291.15
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
1 omega -76.00 -40.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 0.0000 178.0000 -180.0000 36

2 omega -60.00 -33.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 0.0000 178.0000 -120.0000 27

3 omega -100.00 -66.00 1.0000 12.0000
omega____ theta____ kappa____ phi______ frames
- -33.5000 -57.0000 -30.0000 34

4 omega -55.00 -28.00 1.0000 12.0000
omega____ theta____ kappa____ phi______ frames
- -33.5000 -57.0000 -30.0000 27

5 omega 20.00 111.00 1.0000 12.0000
omega____ theta____ kappa____ phi______ frames
- 54.0000 -125.0000 150.0000 91

6 omega 45.00 112.00 1.0000 12.0000
omega____ theta____ kappa____ phi______ frames
- 54.0000 57.0000 -90.0000 67

7 omega 19.00 50.00 1.0000 12.0000
omega____ theta____ kappa____ phi______ frames
- 54.0000 19.0000 -150.0000 31

8 omega 36.00 93.00 1.0000 12.0000
omega____ theta____ kappa____ phi______ frames
- 54.0000 57.0000 30.0000 57

9 omega 114.00 140.00 1.0000 35.0000
omega____ theta____ kappa____ phi______ frames
- 108.0000 178.0000 -60.0000 26

10 omega 63.00 89.00 1.0000 35.0000
omega____ theta____ kappa____ phi______ frames
- 108.0000 -37.0000 120.0000 26

11 omega 44.00 77.00 1.0000 35.0000
omega____ theta____ kappa____ phi______ frames
- 108.0000 -37.0000 -150.0000 33

12 omega 97.00 145.00 1.0000 35.0000
omega____ theta____ kappa____ phi______ frames
- 108.0000 63.0000 -60.0000 48

13 omega 44.00 81.00 1.0000 35.0000
omega____ theta____ kappa____ phi______ frames
- 108.0000 -50.0000 90.0000 37

14 omega 53.00 93.00 1.0000 35.0000
omega____ theta____ kappa____ phi______ frames
- 108.0000 -25.0000 -90.0000 40

15 omega 36.00 73.00 1.0000 35.0000
omega____ theta____ kappa____ phi______ frames
- 108.0000 -37.0000 -180.0000 37

16 omega 41.00 122.00 1.0000 35.0000
omega____ theta____ kappa____ phi______ frames
- 108.0000 -63.0000 150.0000 81

17 omega 43.00 71.00 1.0000 35.0000
omega____ theta____ kappa____ phi______ frames
- 108.0000 -37.0000 -30.0000 28

18 omega 43.00 178.00 1.0000 35.0000
omega____ theta____ kappa____ phi______ frames
- 108.0000 12.0000 -120.0000 135

19 omega -4.00 42.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 0.0000 -99.0000 30.0000 46

20 omega 33.00 123.00 1.0000 12.0000
omega____ theta____ kappa____ phi______ frames
- 54.0000 57.0000 -180.0000 90
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0287203000
_diffrn_orient_matrix_UB_12      -0.0658339000
_diffrn_orient_matrix_UB_13      0.1443858000
_diffrn_orient_matrix_UB_21      -0.1125646000
_diffrn_orient_matrix_UB_22      -0.0451225000
_diffrn_orient_matrix_UB_23      -0.1057303000
_diffrn_orient_matrix_UB_31      0.0851643000
_diffrn_orient_matrix_UB_32      -0.0376205000
_diffrn_orient_matrix_UB_33      -0.1253982000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5408
_diffrn_reflns_theta_full        67.07
_diffrn_reflns_theta_max         67.07
_diffrn_reflns_theta_min         4.13
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_exptl_absorpt_coefficient_mu    5.094
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94320
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            crimson
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2387
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0340
_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^)+(0.0517P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0958
_reflns_number_gt                1958
_reflns_number_total             2387
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25103e.txt
_cod_data_source_block           1a
_cod_original_cell_volume        1335.97(11)
_cod_database_code               7208183
_chemical_oxdiff_formula         'C11 H10 S O2'
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97