Self-Assembly of Organic-Inorganic Hybrid Materials Constructed from Eight-Connected Coordination Polymer Hosts with Nanotube Channels and Polyoxometalate Guests As Templates
Xiuli Wang; Yanfeng Bi; Baokuan Chen; Hongyan Lin; Guocheng Liu; Inorganic Chemistry 47 (2008) 2442–2448; doi:10.1021/ic7014513

data_4304078
_publ_contact_author_email       wangxiuli@bhu.edu.cn
_publ_contact_author_name        'Prof Dr Xiu-Li Wang'
_publ_section_title
;
Self-Assembly of Organic-Inorganic Hybrid Materials Constructed from
Eight-Connected Coordination Polymer Hosts with Nanotube Channels and
Polyoxometalate Guests As Templates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2442
_journal_page_last               2448
_journal_paper_doi               10.1021/ic7014513
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C52 H100 Cl Cu2 N8 O62 P W12'
_chemical_formula_weight         4229.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.1547(8)
_cell_length_b                   24.1547(8)
_cell_length_c                   18.6783(8)
_cell_measurement_temperature    293(2)
_cell_volume                     10897.8(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scan'
_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  0.1092
_diffrn_reflns_av_sigmaI/netI    0.0790
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            54349
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.38
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.121
_exptl_absorpt_correction_T_max  0.2436
_exptl_absorpt_correction_T_min  0.1448
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8 March, 1995'
_exptl_crystal_colour            dark-blue
_exptl_crystal_density_diffrn    2.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7768
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.273
_refine_diff_density_min         -1.679
_refine_diff_density_rms         0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         9588
_refine_ls_number_restraints     313
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.1493
_refine_ls_R_factor_gt           0.0584
_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^)+(0.0730P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1367
_refine_ls_wR_factor_ref         0.1749
_reflns_number_gt                4426
_reflns_number_total             9588
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7014513-file003_1.cif
_cod_data_source_block           compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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      'P 42/n'
_cod_database_code               4304078