Tuning the architectures of polyoxometalate-templated complexes by changing the spacer lengths of bis-pyridyl-bis-amide ligands (L): from 1D chains to 2D networks based on different (CuL)n loops
Wang, Xiuli; Xu, Chuang; Lin, Hongyan; Liu, Guocheng; Yang, Song; Gao, Qiang; Tian, Aixiang; CrystEngComm 14 (2012) 5836–; doi:10.1039/c2ce25371b

data_7214664
_publ_section_title
;
 Tuning the architectures of polyoxometalate-templated complexes by
 changing the spacer lengths of bis-pyridyl-bis-amide ligands (L): from 1D
 chains to 2D networks based on different (CuL)n loops
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              5836
_journal_paper_doi               10.1039/c2ce25371b
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C42 H58 Cu2 Mo12 N12 O54 Si'
_chemical_formula_weight         2901.45
_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                97.25(3)
_cell_angle_beta                 102.28(3)
_cell_angle_gamma                110.37(3)
_cell_formula_units_Z            1
_cell_length_a                   12.03(2)
_cell_length_b                   12.18(2)
_cell_length_c                   15.34(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2009(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0737
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9796
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    2.448
_exptl_absorpt_correction_T_max  0.6954
_exptl_absorpt_correction_T_min  0.6810
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1402
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.422
_refine_diff_density_min         -1.638
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     602
_refine_ls_number_reflns         6963
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0639
_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^)+(0.0729P)^2^+17.1499P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1561
_refine_ls_wR_factor_ref         0.1745
_reflns_number_gt                5136
_reflns_number_total             6963
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25371b.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2009(7)
_cod_database_code               7214664