Assembly and photocatalysis of two novel 3D Anderson-type polyoxometalate-based metal-organic frameworks constructed from isomeric bis(pyridylformyl)piperazine ligands.
Wang, Xiuli; Chang, Zhihan; Lin, Hongyan; Tian, Aixiang; Liu, Guocheng; Zhang, Juwen; Dalton transactions (Cambridge, England : 2003) 43 (2014) 12272–12278; doi:10.1039/c4dt01211a

data_7031275
_publ_section_title
;
 Assembly and photocatalysis of two novel 3D Anderson-type
 polyoxometalate-based metal-organic frameworks constructed from isomeric
 bis(pyridylformyl)piperazine ligands.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12272
_journal_page_last               12278
_journal_paper_doi               10.1039/c4dt01211a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C16 H33 Cr Cu2 Mo6 N4 O32'
_chemical_formula_weight         1548.18
_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                103.137(4)
_cell_angle_beta                 99.656(5)
_cell_angle_gamma                102.478(5)
_cell_formula_units_Z            1
_cell_length_a                   7.299(2)
_cell_length_b                   11.469(4)
_cell_length_c                   11.601(4)
_cell_measurement_reflns_used    4029
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.2953
_cell_measurement_theta_min      2.9874
_cell_volume                     899.1(5)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4503
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    3.589
_exptl_absorpt_correction_T_max  0.506
_exptl_absorpt_correction_T_min  0.370
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'DARK GREEN'
_exptl_crystal_density_diffrn    2.859
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             747
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_refine_diff_density_max         2.436
_refine_diff_density_min         -3.480
_refine_diff_density_rms         0.317
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         3147
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0633
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1040P)^2^+17.7129P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1763
_refine_ls_wR_factor_ref         0.1790
_reflns_number_gt                2900
_reflns_number_total             3147
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01211a2.cif
_cod_data_source_block           compound1
_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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7031275--7031276.cif.
;
_cod_database_code               7031275