The side chain template effect in viologen on the formation of polypseudorotaxane architecture: six novel metal coordination polymers and their properties
Li, Li; Yue, Jun-Ming; Qiao, Yong-Zhen; Niu, Yun-Yin; Hou, Hong-Wei; CrystEngComm 15 (2013) 3835–; doi:10.1039/c3ce40276b

data_7209808
_publ_section_title
;
 The side chain template effect in viologen on the formation of
 polypseudorotaxane architecture: six novel metal coordination polymers
 and their properties
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              3835
_journal_paper_doi               10.1039/c3ce40276b
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         '2(C2 Cu N2 S2), 2(C10 H15 N)'
_chemical_formula_sum            'C24 H30 Cu2 N6 S4'
_chemical_formula_weight         657.86
_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             2011-03-23
_audit_creation_method
;
Olex2 1.1
(compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 97.572(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.7813(17)
_cell_length_b                   15.715(3)
_cell_length_c                   10.4219(14)
_cell_measurement_reflns_used    1333
_cell_measurement_temperature    291.15
_cell_measurement_theta_max      26.3084
_cell_measurement_theta_min      3.1288
_cell_volume                     1425.7(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-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 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
1 omega -10.00 78.00 1.0000 60.0000
omega____ theta____ kappa____ phi______ frames
- 18.4204 77.0000 90.0000 88
2 omega -54.00 40.00 1.0000 60.0000
omega____ theta____ kappa____ phi______ frames
- 18.4204 -37.0000 -60.0000 94
3 omega -78.00 -52.00 1.0000 60.0000
omega____ theta____ kappa____ phi______ frames
- -19.0454 136.0000 179.0000 26
4 omega 18.00 47.00 1.0000 60.0000
omega____ theta____ kappa____ phi______ frames
- -19.0454 77.0000 -180.0000 29
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0437644000
_diffrn_orient_matrix_UB_12      -0.0380951000
_diffrn_orient_matrix_UB_13      0.0055894000
_diffrn_orient_matrix_UB_21      -0.0687389000
_diffrn_orient_matrix_UB_22      -0.0241752000
_diffrn_orient_matrix_UB_23      -0.0089232000
_diffrn_orient_matrix_UB_31      0.0016798000
_diffrn_orient_matrix_UB_32      0.0000762000
_diffrn_orient_matrix_UB_33      -0.0678619000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6042
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.14
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.810
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83579
_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_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.730
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.100
_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     164
_refine_ls_number_reflns         2894
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0631
_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^)+(0.1223P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1805
_refine_ls_wR_factor_ref         0.2154
_reflns_number_gt                1838
_reflns_number_total             2894
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40276b.txt
_cod_data_source_block           20110320b
_cod_original_cell_volume        1425.7(5)
_cod_database_code               7209808
_chemical_oxdiff_formula         'Cu C H N S'
_chemical_oxdiff_usercomment     NYY-2010.12.007
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32