Polypseudorotaxane architecture of poly-bis[4-(N-benzyl- pyridinium)]piperazine-hexa-thiocyanato-di-cadmium(ii) with 2-D honeycomb-like [Cd(SCN)3]nn? anionic polymeric framework
Lai, Long-Li; Wu, Chun-Han; Lu, Kuang-Lieh; Wen, Yu-Shen; Liu, Yi-Hung; Wang, Yu; Cheng, Kung-Lung; Soldatov, Dmitriy V.; Yu, Zhi; Yu, Kui; CrystEngComm 9 (2007) 345–; doi:10.1039/b701229b

data_7202735
_publ_section_title
;
 Polypseudorotaxane architecture of poly-bis[4-(N-benzyl-
 pyridinium)]piperazine-hexa-thiocyanato-di-cadmium(ii) with 2-D
 honeycomb-like [Cd(SCN)3]nn? anionic polymeric framework
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              345
_journal_paper_doi               10.1039/b701229b
_journal_volume                  9
_journal_year                    2007
_chemical_formula_moiety         'C34 H30 Cd2 N10 S6'
_chemical_formula_sum            'C34 H30 Cd2 N10 S6'
_chemical_formula_weight         995.84
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.9050(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.8688(6)
_cell_length_b                   18.5411(5)
_cell_length_c                   9.8944(3)
_cell_measurement_temperature    100(2)
_cell_volume                     3814.42(19)
_computing_cell_refinement       'Bruker X8APEX'
_computing_data_collection       'Bruker X8APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material
;WinGX publication routines (Farrugia,
1999)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6728
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         0.98
_exptl_absorpt_coefficient_mu    1.485
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       0.00009(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         6728
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0219
_refine_ls_R_factor_gt           0.0169
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0203P)^2^+0.9125P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0419
_refine_ls_wR_factor_ref         0.0429
_reflns_number_gt                5769
_reflns_number_total             6728
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b701229b.txt
_cod_data_source_block           401d
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7202735