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_7215810
_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         '[Cu2 (C18H16N6)3 (H2O)2 (SiW12O40)] ? H2O'
_chemical_formula_sum            'C54 H54 Cu2 N18 O43 Si W12'
_chemical_formula_weight         4004.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_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                   12.6869(7)
_cell_length_b                   22.7919(14)
_cell_length_c                   28.5112(19)
_cell_measurement_reflns_used    7799
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1514
_cell_measurement_theta_min      2.7897
_cell_volume                     8244.3(9)
_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_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  0.0572
_diffrn_reflns_av_sigmaI/netI    0.0527
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            29107
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    17.286
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42979
_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            green
_exptl_crystal_density_diffrn    3.226
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7232
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.29
_refine_diff_density_max         1.940
_refine_diff_density_min         -2.901
_refine_diff_density_rms         0.376
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     791
_refine_ls_number_reflns         7156
_refine_ls_number_restraints     972
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0834
_refine_ls_shift/su_max          0.003
_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^+1497.6895P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1566
_refine_ls_wR_factor_ref         0.1636
_reflns_number_gt                5994
_reflns_number_total             7156
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00550c2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7215809--7215810.cif.'
_cod_original_sg_symbol_H-M      Pccn
_cod_database_code               7215810