Two hexa-TM-containing (TM = Co2+ and Ni2+) {P2W12}-based trimeric tungstophosphates.
Yao, Shuang; Zhang, Zhiming; Li, Yangguang; Wang, Enbo; Dalton transactions (Cambridge, England : 2003) 39 (2010) 3884–3889; doi:10.1039/b921261b

data_7024777
_publ_section_title
;
 Two hexa-TM-containing (TM = Co2+ and Ni2+) {P2W12}-based trimeric
 tungstophosphates.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3884
_journal_page_last               3889
_journal_paper_doi               10.1039/b921261b
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'Co6 H272 Na18 O283 P6 W39'
_chemical_formula_weight         12925.55
_chemical_name_systematic
;
?
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.353(3)
_cell_length_b                   32.114(3)
_cell_length_c                   33.848(4)
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.66
_cell_volume                     23211(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scan'
_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  0.1274
_diffrn_reflns_av_sigmaI/netI    0.0821
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            57319
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    19.877
_exptl_absorpt_correction_T_max  0.1163
_exptl_absorpt_correction_T_min  0.1028
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    3.699
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             23488
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.19
_refine_diff_density_max         3.138
_refine_diff_density_min         -3.009
_refine_diff_density_rms         0.374
_refine_ls_extinction_coef       0.000019(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         10511
_refine_ls_number_restraints     1314
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1202
_refine_ls_R_factor_gt           0.0742
_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^)+(0.0618P)^2^+2712.2148P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1677
_refine_ls_wR_factor_ref         0.1933
_reflns_number_gt                6823
_reflns_number_total             10511
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b921261b.txt
_cod_data_source_block           1
_cod_original_cell_volume        23210(5)
_cod_original_sg_symbol_H-M      Cmcm
_cod_database_code               7024777