Crystal structures of hybrid completely reduced phosphomolybdates and catalytic performance applied as molecular catalysts for the reduction of chromium(VI)
Tian, Xuerui; Xin, Xing; Gao, Yuanzhe; Dai, Dandan; Huang, Jinjin; Han, Zhangang; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S2053229618013025

data_2021273
_publ_section_title
;
 Crystal structures of hybrid completely reduced phosphomolybdates and
 catalytic performance applied as molecular catalysts for the reduction of
 chromium(VI)
;
_journal_coeditor_code           JR3018
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229618013025
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac
;
(C13 H16 N2)2 [Fe (H2 O)] [Sr (H2 O)4]2
{Fe [Mo6 O12 (O H)3 (H2 P O4) (H P O4) (P O4)2]2}, 5H2 O
;
_chemical_formula_moiety
;
2(C13 H16 N2 2+), H2 Fe O 2+, 2(H8 O4 Sr 2+), H12 Fe1 Mo12 O70 P8 Sr2 10-,
5(H2 O)
;
_chemical_formula_sum            'C26 H68 Fe2 Mo12 N4 O76 P8 Sr2'
_chemical_formula_weight         3338.82
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                69.259(3)
_cell_angle_beta                 82.422(4)
_cell_angle_gamma                88.086(4)
_cell_formula_units_Z            1
_cell_length_a                   11.385(3)
_cell_length_b                   14.121(3)
_cell_length_c                   15.126(4)
_cell_measurement_reflns_used    6029
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.36
_cell_volume                     2254.1(10)
_computing_cell_refinement
;
SMART (Bruker, 2008)
;
_computing_data_collection
;
SMART (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker SMART 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  0.0325
_diffrn_reflns_av_unetI/netI     0.0707
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10357
_diffrn_reflns_theta_full        25.008
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_min         2.166
_exptl_absorpt_coefficient_mu    3.352
_exptl_absorpt_correction_T_max  0.647
_exptl_absorpt_correction_T_min  0.571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.460
_exptl_crystal_description       block
_exptl_crystal_F_000             1612
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.587
_refine_diff_density_min         -1.401
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     616
_refine_ls_number_reflns         7715
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0682P)^2^+32.5759P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1405
_refine_ls_wR_factor_ref         0.1610
_reflns_number_gt                5705
_reflns_number_total             7715
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jr3018sup1.cif
_cod_data_source_block           1
_cod_original_cell_volume        2254.0(9)
_cod_database_code               2021273
_shelx_hkl_checksum              4457
_shelx_res_checksum              52006
_cod_database_fobs_code 2021273