Three unprecedent polycational templated cuprous thiocyanate networks: synthesis, structure, and properties
Li, Li; Zhu, Lu; Yue, Zhong-Cheng; Zhang, Wen-Li; Zhang, Bing; Niu, Yun-Yin; Hou, Hong-Wei; CrystEngComm 15 (2013) 8395–; doi:10.1039/c3ce41430b

data_7211191
_publ_section_title
;
 Three unprecedent polycational templated cuprous thiocyanate networks:
 synthesis, structure, and properties
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              8395
_journal_paper_doi               10.1039/c3ce41430b
_journal_volume                  15
_journal_year                    2013
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C6 Cu3 N6 S6, C24 H24 N3'
_chemical_formula_sum            'C30 H24 Cu3 N9 S6'
_chemical_formula_weight         893.56
_chemical_name_systematic
;
?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-09-05
_audit_creation_method
;
Olex2 1.2
(compiled 2012.05.09 svn.r2324, GUI svn.r4230)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.94506(10)
_cell_length_b                   9.93697(12)
_cell_length_c                   45.0334(5)
_cell_measurement_reflns_used    4957
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      71.9436
_cell_measurement_theta_min      3.9232
_cell_volume                     3555.38(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_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    'J. Appl. Cryst. (2007) 40, 786-790'
_diffrn_ambient_temperature      291.15
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details
;
1 omega -56.00 -31.00 0.5000 2.0000
omega____ theta____ kappa____ phi______ frames
- 0.0000 133.0000 -140.0000 50

2 omega -58.00 -33.00 0.5000 2.0000
omega____ theta____ kappa____ phi______ frames
- 0.0000 136.0000 -153.0000 50

3 omega -113.00 -88.00 0.5000 5.0000
omega____ theta____ kappa____ phi______ frames
- -42.5000 -136.0000 153.0000 50

4 omega -62.00 -37.00 0.5000 5.0000
omega____ theta____ kappa____ phi______ frames
- -42.5000 136.0000 37.0000 50

5 omega -91.00 -66.00 0.5000 5.0000
omega____ theta____ kappa____ phi______ frames
- -42.5000 -136.0000 142.0000 50

6 omega -75.00 -50.00 0.5000 5.0000
omega____ theta____ kappa____ phi______ frames
- -42.5000 133.0000 -140.0000 50

7 omega 47.00 72.00 0.5000 5.0000
omega____ theta____ kappa____ phi______ frames
- 55.7033 -133.0000 -28.0000 50

8 omega 32.00 94.00 0.5000 5.0000
omega____ theta____ kappa____ phi______ frames
- 55.7033 -136.0000 153.0000 124

9 omega 109.00 134.00 0.5000 23.0000
omega____ theta____ kappa____ phi______ frames
- 111.4066 136.0000 -153.0000 50

10 omega 59.00 84.00 0.5000 23.0000
omega____ theta____ kappa____ phi______ frames
- 111.4066 -133.0000 -28.0000 50

11 omega 91.00 176.00 0.5000 23.0000
omega____ theta____ kappa____ phi______ frames
- 111.4066 133.0000 -140.0000 170

12 omega 38.00 71.00 0.5000 2.0000
omega____ theta____ kappa____ phi______ frames
- 0.0000 19.0000 -180.0000 66

13 omega -24.00 2.00 0.5000 2.0000
omega____ theta____ kappa____ phi______ frames
- 0.0000 19.0000 -180.0000 52

14 omega -37.00 29.00 0.5000 5.0000
omega____ theta____ kappa____ phi______ frames
- -42.5000 37.0000 -150.0000 132

15 omega -111.00 -22.00 0.5000 5.0000
omega____ theta____ kappa____ phi______ frames
- -42.5000 -57.0000 -60.0000 178

16 omega 45.00 93.00 0.5000 23.0000
omega____ theta____ kappa____ phi______ frames
- 111.4066 -25.0000 -180.0000 96

17 omega 62.00 94.00 0.5000 23.0000
omega____ theta____ kappa____ phi______ frames
- 111.4066 -25.0000 -150.0000 64

18 omega 80.00 107.00 0.5000 23.0000
omega____ theta____ kappa____ phi______ frames
- 111.4066 -111.0000 -180.0000 54

19 omega 101.00 178.00 0.5000 23.0000
omega____ theta____ kappa____ phi______ frames
- 111.4066 111.0000 -90.0000 154

20 omega 100.00 165.00 0.5000 23.0000
omega____ theta____ kappa____ phi______ frames
- 111.4066 111.0000 120.0000 130

21 omega 39.00 65.00 0.5000 23.0000
omega____ theta____ kappa____ phi______ frames
- 111.4066 -25.0000 -90.0000 52

22 omega 63.00 89.00 0.5000 23.0000
omega____ theta____ kappa____ phi______ frames
- 111.4066 -25.0000 -120.0000 52
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0003755000
_diffrn_orient_matrix_UB_12      -0.0136907000
_diffrn_orient_matrix_UB_13      -0.0340777000
_diffrn_orient_matrix_UB_21      -0.0056506000
_diffrn_orient_matrix_UB_22      -0.1543773000
_diffrn_orient_matrix_UB_23      0.0030167000
_diffrn_orient_matrix_UB_31      -0.1937894000
_diffrn_orient_matrix_UB_32      0.0044881000
_diffrn_orient_matrix_UB_33      -0.0001565000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            13114
_diffrn_reflns_theta_full        72.09
_diffrn_reflns_theta_max         72.09
_diffrn_reflns_theta_min         3.93
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_exptl_absorpt_coefficient_mu    5.681
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            clorless
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatric
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(2)
_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     433
_refine_ls_number_reflns         5832
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0387
_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^)+(0.0376P)^2^+0.7362P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0904
_reflns_number_gt                5078
_reflns_number_total             5832
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41430b.txt
_cod_data_source_block           5
_cod_database_code               7211191
_chemical_oxdiff_formula         c20h20n4o4cU1S2
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97