Polyoxometalate-Induced New Self-Assemblies Based on Copper Ions and Bichelate-Bridging Ligands
Wang, Xin; Zhang, Mao-Mao; Hao, Xiu-Li; Wang, Yong-Hui; Wei, Ying; Liang, Fu-Shun; Xu, Li-Jie; Li, Yang-Guang; Crystal Growth & Design 13 (2013) 3454–; doi:10.1021/cg400353j

data_4507943
_publ_section_title
;
 Polyoxometalate-Induced New Self-Assemblies Based on Copper Ions and
 Bichelate-Bridging Ligands
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3454
_journal_paper_doi               10.1021/cg400353j
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C48 H49 B Cu2 N12 O44 W12'
_chemical_formula_weight         3842.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.121(4)
_cell_angle_beta                 84.854(4)
_cell_angle_gamma                88.142(4)
_cell_formula_units_Z            1
_cell_length_a                   11.2615(6)
_cell_length_b                   11.9601(6)
_cell_length_c                   14.7931(6)
_cell_measurement_reflns_used    2920
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.0799
_cell_measurement_theta_min      2.7955
_cell_volume                     1941.74(17)
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.2375
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_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  0.0496
_diffrn_reflns_av_sigmaI/netI    0.0893
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12210
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    18.325
_exptl_absorpt_correction_T_max  0.1073
_exptl_absorpt_correction_T_min  0.0729
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1724
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.616
_refine_diff_density_min         -2.185
_refine_diff_density_rms         0.318
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         6823
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0309P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.1051
_reflns_number_gt                5058
_reflns_number_total             6823
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400353j_si_005.cif
_cod_data_source_block           wx1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1941.74(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4507943