Two unprecedented entangled coordination polymers based on α-{SiW12O40}4−
Luo, Yu-Hui; Yu, Xiao-Yang; Zhang, Hong; CrystEngComm 16 (2014) 6664–; doi:10.1039/c4ce00550c

data_7215809
_publ_section_title
;
 Two unprecedented entangled coordination polymers based on
 \a-{SiW12O40}4&#x2212;
;
_journal_issue                   29
_journal_name_full               CrystEngComm
_journal_page_first              6664
_journal_paper_doi               10.1039/c4ce00550c
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'Co2 (C18H16N6)5 (H2O)2 (SiW12O40)'
_chemical_formula_sum            'C90 H84 Co2 N30 O42 Si W12'
_chemical_formula_weight         4610.02
_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                 115.290(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.3042(11)
_cell_length_b                   22.6007(8)
_cell_length_c                   17.1913(9)
_cell_measurement_reflns_used    5179
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1936
_cell_measurement_theta_min      2.9010
_cell_volume                     5727.6(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_method       '\w scans'
_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  0.0530
_diffrn_reflns_av_sigmaI/netI    0.0948
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20292
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    12.381
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40009
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.673
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4252
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         3.732
_refine_diff_density_min         -1.954
_refine_diff_density_rms         0.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     943
_refine_ls_number_reflns         9983
_refine_ls_number_restraints     574
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1189
_refine_ls_R_factor_gt           0.0682
_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^)+(0.0000P)^2^+167.8263P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1338
_reflns_number_gt                6544
_reflns_number_total             9983
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00550c2.cif
_cod_data_source_block           y
_cod_depositor_comments
'Adding full bibliography for 7215809--7215810.cif.'
_cod_original_cell_volume        5727.6(5)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7215809