Three molybdophosphates based on Strandberg-type anions and Zn(ii)-H2biim/H2O subunits: syntheses, structures and catalytic properties.
Li, Zi-Liang; Wang, Ying; Zhang, Lan-Cui; Wang, Jian-Ping; You, Wan-Sheng; Zhu, Zai-Ming; Dalton transactions (Cambridge, England : 2003) 43 (2014) 5840–5846; doi:10.1039/c3dt53023j

data_7029459
_publ_section_title
;
 Three molybdophosphates based on Strandberg-type anions and
 Zn(ii)-H2biim/H2O subunits: syntheses, structures and catalytic
 properties.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5840
_journal_page_last               5846
_journal_paper_doi               10.1039/c3dt53023j
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C48 H58 Mo10 N32 O46 P4 Zn,10H2O'
_chemical_formula_sum            'C48 H78 Mo10 N32 O56 P4 Zn'
_chemical_formula_weight         3148.09
_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                76.8750(10)
_cell_angle_beta                 86.5420(10)
_cell_angle_gamma                87.4990(10)
_cell_formula_units_Z            2
_cell_length_a                   11.1295(8)
_cell_length_b                   20.2353(15)
_cell_length_c                   21.9751(16)
_cell_measurement_reflns_used    8213
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.04
_cell_measurement_theta_min      2.42
_cell_volume                     4808.6(6)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997a)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997b)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_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  0.0199
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            26194
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    1.686
_exptl_absorpt_correction_T_max  0.7184
_exptl_absorpt_correction_T_min  0.4366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.174
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3095
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.648
_refine_diff_density_min         -1.701
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1362
_refine_ls_number_reflns         18473
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0430
_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^)+(0.0543P)^2^+14.7921P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1293
_reflns_number_gt                13047
_reflns_number_total             18473
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt53023j2.cif
_cod_data_source_block           1
_cod_database_code               7029459