Assemblies of Copper Bis(triazole) Coordination Polymers Using the Same Keggin Polyoxometalate Template
Ai-xiang Tian; Jun Ying; Jun Peng; Jing-quan Sha; Hai-jun Pang; Peng-peng Zhang; Yuan Chen; Min Zhu; Zhong-min Su; Inorganic Chemistry 48 (2009) 100–110; doi:10.1021/ic801338b

data_4301089
_publ_contact_author_address
;
Key Laboratory of Polyoxometalate Science 
of Ministry of Education Faculty of Chemistry,
Northeast Normal University, Changchun, Jilin,
130024, P. R. China
;
_publ_contact_author_email       jpeng@nenu.edu.cn
_publ_contact_author_fax         86-4315099667
_publ_contact_author_name        'Peng,Jun '
_publ_contact_author_phone       86-4315099667
_publ_section_title
;
Assemblies of Copper Bis(triazole) Coordination Polymers Using the Same
Keggin Polyoxometalate Template
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              100
_journal_page_last               110
_journal_paper_doi               10.1021/ic801338b
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C32 H52 Cu2 N24 O42 Si W12'
_chemical_formula_weight         3806.15
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 92.0980(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.2015(6)
_cell_length_b                   14.9693(8)
_cell_length_c                   21.4585(11)
_cell_measurement_temperature    296(2)
_cell_volume                     3595.7(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'CCD area detector'
_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  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21723
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    19.807
_exptl_absorpt_correction_T_max  0.205
_exptl_absorpt_correction_T_min  0.072
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8  March, 1995'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    3.512
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3408
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.147
_refine_diff_density_min         -3.254
_refine_diff_density_rms         0.337
_refine_ls_extinction_coef       0.00037(4)
_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   1.085
_refine_ls_hydrogen_treatment    refal
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         8626
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0606
_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^)+(0.0682P)^2^+164.2261P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1594
_refine_ls_wR_factor_ref         0.1664
_reflns_number_gt                7134
_reflns_number_total             8904
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801338b_si_002_4.cif
_cod_data_source_block           compound-4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4301089