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_7208181
_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         'Cu2 I4, C3 H7 N O, C24 H26 N2'
_chemical_formula_sum            'C27 H33 Cu2 I4 N3 O'
_chemical_formula_weight         1050.24
_chemical_name_systematic
;
?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_date             2011-03-29
_audit_creation_method
;
Olex2 1.1
(compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_cell_angle_alpha                102.264(4)
_cell_angle_beta                 103.873(4)
_cell_angle_gamma                113.119(4)
_cell_formula_units_Z            2
_cell_length_a                   11.2795(6)
_cell_length_b                   11.5483(5)
_cell_length_c                   14.8788(7)
_cell_measurement_reflns_used    4946
_cell_measurement_temperature    291.15
_cell_measurement_theta_max      26.3054
_cell_measurement_theta_min      2.9775
_cell_volume                     1625.26(17)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'A short history of SHELX (Sheldrick, 2007)'
_diffrn_ambient_temperature      291.15
_diffrn_detector_area_resol_mean 16.2542
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
1 omega -30.00 48.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 18.2642 -77.0000 30.0000 78

2 omega -15.00 39.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 18.2642 -77.0000 -60.0000 54

3 omega -2.00 32.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 18.2642 -37.0000 60.0000 34

4 omega -51.00 45.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 18.2642 -77.0000 -180.0000 96

5 omega -49.00 18.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 18.2642 -77.0000 -90.0000 67

6 omega -87.00 -59.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- -18.8892 144.0000 -116.0000 28

7 omega -88.00 -33.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- -18.8892 144.0000 -10.0000 55

8 omega -75.00 -49.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- -18.8892 126.0000 -178.0000 26
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0176990000
_diffrn_orient_matrix_UB_12      0.0190601000
_diffrn_orient_matrix_UB_13      -0.0415220000
_diffrn_orient_matrix_UB_21      0.0274811000
_diffrn_orient_matrix_UB_22      0.0670138000
_diffrn_orient_matrix_UB_23      0.0315850000
_diffrn_orient_matrix_UB_31      0.0655820000
_diffrn_orient_matrix_UB_32      0.0142105000
_diffrn_orient_matrix_UB_33      -0.0034340000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13291
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         2.98
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.132
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64298
_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            yellow
_exptl_crystal_density_diffrn    2.146
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.229
_refine_diff_density_min         -0.874
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         6633
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0383
_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^)+(0.0262P)^2^+2.5085P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0814
_reflns_number_gt                5056
_reflns_number_total             6633
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25103e.txt
_cod_data_source_block           3
_cod_original_cell_volume        1625.26(13)
_cod_database_code               7208181
_chemical_oxdiff_formula         'Cu C H N I K Br'
_chemical_oxdiff_usercomment     NYY-20110302
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32