Assembly of cyanometalate-functionalized phosphotungstates with magnetic properties and bifunctional electrocatalytic activities.
Wang, Ya; Sun, Ming-Hui; Li, Feng-Yan; Sun, Zhi-Xia; Xu, Lin; Dalton transactions (Cambridge, England : 2003) 44 (2015) 4504–4511; doi:10.1039/c4dt03447c

data_7033826
_publ_section_title
;
 Assembly of cyanometalate-functionalized phosphotungstates with magnetic
 properties and bifunctional electrocatalytic activities.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4504
_journal_page_last               4511
_journal_paper_doi               10.1039/c4dt03447c
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C158 H446 Co4 Fe N39 O324 P8 W68'
_chemical_formula_weight         21118.67
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-12-29 deposited with the CCDC.
2015-01-26 downloaded from the CCDC.
;
_cell_angle_alpha                102.560(2)
_cell_angle_beta                 91.503(2)
_cell_angle_gamma                108.559(2)
_cell_formula_units_Z            1
_cell_length_a                   20.1703(18)
_cell_length_b                   23.707(2)
_cell_length_c                   26.305(3)
_cell_measurement_reflns_used    8052
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      1.36
_cell_volume                     11576.9(19)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_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  0.0603
_diffrn_reflns_av_sigmaI/netI    0.1554
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            58029
_diffrn_reflns_theta_full        25.11
_diffrn_reflns_theta_max         25.11
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    17.112
_exptl_absorpt_correction_T_max  0.044
_exptl_absorpt_correction_T_min  0.014
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Dark-red
_exptl_crystal_density_diffrn    3.029
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rhombic-block
_exptl_crystal_F_000             9545
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
;
_refine_diff_density_max         5.585
_refine_diff_density_min         -2.121
_refine_diff_density_rms         0.500
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1847
_refine_ls_number_reflns         40206
_refine_ls_number_restraints     832
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.1466
_refine_ls_R_factor_gt           0.0829
_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^)+(0.0816P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1924
_refine_ls_wR_factor_ref         0.2099
_reflns_number_gt                19519
_reflns_number_total             40206
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03447c2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7033825--7033826.cif.'
_cod_database_code               7033826