Supermolecular Architecture of a Polypseudo-rotaxane: [Cd(BPE)(α-Mo8O26)][Cd(BPE)(DMF)4]·2DMF (BPE = 1,2-Bis(4-pyridyl)ethane, DMF =N,N-Dimethylformamide)
Liao, Ju-Hsiou; Juang, Jung-Shian; Lai, Yu-Chun; Crystal Growth & Design 6 (2006) 354–; doi:10.1021/cg050283c

data_4504533
_publ_section_title
;
 Supermolecular Architecture of a Polypseudo-rotaxane:&#x2009;
 [Cd(BPE)(\a-Mo8O26)][Cd(BPE)(DMF)4]&#x00B7;2DMF (BPE =
 1,2-Bis(4-pyridyl)ethane, DMF =N,N-Dimethylformamide)
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              354
_journal_paper_doi               10.1021/cg050283c
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C42 H66 Cd2 Mo8 N10 O32'
_chemical_formula_weight         2215.37
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_method           SHELXL-97
_cell_angle_alpha                76.1420(10)
_cell_angle_beta                 64.7720(10)
_cell_angle_gamma                68.5210(10)
_cell_formula_units_Z            1
_cell_length_a                   11.8528(9)
_cell_length_b                   13.3368(10)
_cell_length_c                   13.4568(10)
_cell_measurement_reflns_used    126
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.609
_cell_measurement_theta_min      -23.609
_cell_volume                     1781.9(2)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    Ortep-3
_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      298(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21349
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    2.027
_exptl_absorpt_correction_T_max  0.8880
_exptl_absorpt_correction_T_min  0.7508
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.065
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.835
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         8444
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0443
_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^+0.4026P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0940
_reflns_number_gt                6661
_reflns_number_total             8444
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050283csi20050620_025307.cif
_cod_data_source_block
'[Cd(BPE)(a-Mo8O26)][Cd(BPE)(DMF)4]&#x00A1;E2DMF'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               4504533