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_7209812
_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         'C17 H17 Cu2 N5 S3'
_chemical_formula_sum            'C17 H17 Cu2 N5 S3'
_chemical_formula_weight         514.62
_chemical_name_systematic
;
?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-05-29
_audit_creation_method
;
Olex2 1.1
(compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.6590(4)
_cell_length_b                   12.0484(3)
_cell_length_c                   28.1225(7)
_cell_measurement_reflns_used    4077
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      26.3126
_cell_measurement_theta_min      3.2550
_cell_volume                     3950.43(19)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
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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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
1 omega -34.00 13.00 0.5000 18.0000
omega____ theta____ kappa____ phi______ frames
- -17.1323 77.0000 -150.0000 94
2 omega -36.00 21.00 0.5000 18.0000
omega____ theta____ kappa____ phi______ frames
- -17.1323 77.0000 60.0000 114
3 omega -9.00 54.00 0.5000 18.0000
omega____ theta____ kappa____ phi______ frames
- 19.8666 77.0000 -30.0000 126
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0381410000
_diffrn_orient_matrix_UB_12      -0.0394796000
_diffrn_orient_matrix_UB_13      0.0100177000
_diffrn_orient_matrix_UB_21      0.0022957000
_diffrn_orient_matrix_UB_22      -0.0317200000
_diffrn_orient_matrix_UB_23      -0.0212152000
_diffrn_orient_matrix_UB_31      0.0473396000
_diffrn_orient_matrix_UB_32      -0.0301326000
_diffrn_orient_matrix_UB_33      0.0092207000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            11431
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.26
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_exptl_absorpt_coefficient_mu    2.483
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_correction_T_min  0.782
_exptl_absorpt_correction_type   gaussian
_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)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
;
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.2842
_exptl_crystal_size_mid          0.2497
_exptl_crystal_size_min          0.1604
_refine_diff_density_max         1.019
_refine_diff_density_min         -1.199
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         4025
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0488
_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^)+(0.0682P)^2^+3.1718P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1448
_reflns_number_gt                3107
_reflns_number_total             4025
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40276b.txt
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to 'constr'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        3950.4(2)
_cod_database_code               7209812
_chemical_oxdiff_formula         C17H17Cu2N5S3
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32