Self-assembly of polyoxometalate-based hybrid aggregates: from monomer to dimer via changing pH value of reaction systems
Li, Shaobin; Zhang, Li; Chai, Dong Feng; Pang, Haijun; Ma, Huiyuan; New J. Chem. 41 (2017) 10148–10154; doi:10.1039/C7NJ02475D

data_7056504
_publ_section_title
;
 Self-assembly of polyoxometalate-based hybrid aggregates: from monomer to
 dimer via changing pH value of reaction systems
;
_journal_issue                   18
_journal_name_full               'New J. Chem.'
_journal_page_first              10148
_journal_page_last               10154
_journal_paper_doi               10.1039/C7NJ02475D
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C36 H36 Cu N12 O64 P2 W18, C12 H12 N4,4H2O'
_chemical_formula_sum            'C48 H56 Cu N16 O68 P2 W18'
_chemical_formula_weight         5379.55
_chemical_name_common            1
_chemical_name_systematic        1
_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_block_doi                 10.5517/ccdc.csd.cc1pccr5
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-07-04 deposited with the CCDC.
2017-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                83.404(5)
_cell_angle_beta                 84.680(5)
_cell_angle_gamma                69.636(5)
_cell_formula_units_Z            2
_cell_length_a                   14.759(5)
_cell_length_b                   15.355(5)
_cell_length_c                   23.090(5)
_cell_measurement_reflns_used    7597
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.37
_cell_volume                     4865(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SMART'
_computing_publication_material  'Bruker SMART'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_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  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0587
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            25566
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         0.89
_exptl_absorpt_coefficient_mu    21.532
_exptl_absorpt_correction_T_max  0.004
_exptl_absorpt_correction_T_min  0.001
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4686.0
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         2.164
_refine_diff_density_min         -3.495
_refine_diff_density_rms         0.391
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1342
_refine_ls_number_reflns         17515
_refine_ls_number_restraints     182
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0651P)^2^+70.8720P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1139
_refine_ls_wR_factor_ref         0.1210
_reflns_number_gt                13232
_reflns_number_total             17639
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7nj02475d2.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
/home/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C48 H56 Cu N16 O68 P2 W18 '
_cod_database_code               7056504