Phosphomolybdate assembly as low-cost catalyst for reduction of toxic Cr(VI) in aqueous solution
Wang, Xiaoxiao; Wang, Jiaojiao; Geng, Zongke; Qian, Zhao; Han, Zhangang; Dalton Trans.  (2017) –; doi:10.1039/C7DT01448A

data_7043173
_publ_section_title
;
 Phosphomolybdate assembly as low-cost catalyst for reduction of toxic
 Cr(VI) in aqueous solution
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01448A
_journal_year                    2017
_chemical_formula_sum            'C78 H150 Mo24 N12 O135 P16 Zn2'
_chemical_formula_weight         6344.91
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2017-05-27 deposited with the CCDC.
2017-05-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.6900(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   22.8310(13)
_cell_length_b                   15.6279(9)
_cell_length_c                   24.0618(14)
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_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.21
_cell_volume                     8584.6(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_Laue_measured_fraction_full 0.970
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_diffrn_reflns_limit_h_min       -18
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_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
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_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         1.693
_exptl_absorpt_coefficient_mu    2.234
_exptl_absorpt_correction_T_max  0.748
_exptl_absorpt_correction_T_min  0.676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         15091
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_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0367P)^2^+44.4124P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                11618
_reflns_number_total             15091
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           compound-2
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_shelxl_version_number           2014-3
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