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_4304079
_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 H95.5 Cl Cu2 Mo12 N8 O62 P'
_chemical_formula_weight         3169.64
_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                   24.2146(12)
_cell_length_b                   24.2146(12)
_cell_length_c                   18.6339(12)
_cell_measurement_temperature    293(2)
_cell_volume                     10925.9(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0654
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            53253
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.841
_exptl_absorpt_correction_T_max  0.6876
_exptl_absorpt_correction_T_min  0.6461
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    1.927
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6214
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.021
_refine_diff_density_min         -1.180
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       0.00006(2)
_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   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         9475
_refine_ls_number_restraints     331
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.1247
_refine_ls_R_factor_gt           0.0720
_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^)+(0.0975P)^2^+26.4050P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1804
_refine_ls_wR_factor_ref         0.2161
_reflns_number_gt                5436
_reflns_number_total             9475
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7014513-file003_2.cif
_cod_data_source_block           compound_2
_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_original_formula_sum        'C52 H95.50 Cl Cu2 Mo12 N8 O62 P'
_cod_database_code               4304079