Effect of polyoxoanions and amide group coordination modes on the assembly of polyoxometalate-based metal‒organic complexes constructed from a semi-rigid bis-pyridyl-bis-amide ligand
Wang, Xiuli; Chang, Zhihan; Lin, Hongyan; Tian, Aixiang; Liu, Guocheng; Zhang, Juwen; Liu, Danna; CrystEngComm 17 (2015) 895–; doi:10.1039/C4CE01933D

data_7218884
_publ_section_title
;
 Effect of polyoxoanions and amide group coordination modes on the
 assembly of polyoxometalate-based metal--organic complexes constructed
 from a semi-rigid bis-pyridyl-bis-amide ligand
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              895
_journal_paper_doi               10.1039/C4CE01933D
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C32 H46 Cu2 N8 O51 P W12'
_chemical_formula_weight         3723.02
_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                106.6980(10)
_cell_angle_beta                 108.0700(10)
_cell_angle_gamma                108.9910(10)
_cell_formula_units_Z            1
_cell_length_a                   12.3280(8)
_cell_length_b                   12.6960(8)
_cell_length_c                   13.8590(9)
_cell_measurement_reflns_used    3371
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.8783
_cell_measurement_theta_min      2.6722
_cell_volume                     1758.7(2)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0515
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9019
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.8783
_diffrn_reflns_theta_min         2.6722
_exptl_absorpt_coefficient_mu    20.252
_exptl_absorpt_correction_T_max  0.009
_exptl_absorpt_correction_T_min  0.003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            BULE
_exptl_crystal_density_diffrn    3.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1649
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_platon_squeeze_details
;
;
_refine_diff_density_max         2.719
_refine_diff_density_min         -3.493
_refine_diff_density_rms         0.347
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         6148
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0481
_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^)+(0.0669P)^2^+30.8300P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1305
_reflns_number_gt                5084
_reflns_number_total             8391
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01933d2.cif
_cod_data_source_block           complex2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7218883--7218886.cif.
;
_cod_database_code               7218884