Heptamolybdate: a highly active sulfide oxygenation catalyst.
Porter, Ashlin G.; Hu, Hanfeng; Liu, Xuemei; Raghavan, Adharsh; Adhikari, Sarju; Hall, Derrick R.; Thompson, Dylan J.; Liu, Bin; Xia, Yu; Ren, Tong; Dalton transactions (Cambridge, England : 2003) 47 (2018) 11882–11887; doi:10.1039/c8dt00583d

data_7046446
_publ_section_title
;
 Heptamolybdate: a highly active sulfide oxygenation catalyst.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11882
_journal_page_last               11887
_journal_paper_doi               10.1039/c8dt00583d
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'Mo7 O26, 2(C N3)'
_chemical_formula_sum            'C2 Mo7 N6 O26'
_chemical_formula_weight         1195.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-04-25 deposited with the CCDC.
2018-05-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.150(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6678(14)
_cell_length_b                   10.8474(11)
_cell_length_c                   27.483(3)
_cell_measurement_reflns_used    6875
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.65
_cell_measurement_theta_min      2.67
_cell_volume                     4068.5(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'APEX II CCD'
_diffrn_measurement_method       '\w-\p scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            21743
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.390
_diffrn_reflns_theta_min         2.019
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.162
_exptl_absorpt_correction_T_max  0.583
_exptl_absorpt_correction_T_min  0.452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, (Sheldrick 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.952
_exptl_crystal_description       block
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.240
_platon_squeeze_details
'The unit cell contains 8 C(NH2)3, 16 NH4 cations and 16 H2O mlecules which have been treeted as a diffuse contribution to the overall scattering without specific atom positions by squeeze/platon.'
_refine_diff_density_max         0.945
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         8210
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0748P)^2^+1.5509P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1336
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6093
_reflns_number_total             8210
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00583d2.cif
_cod_data_source_block           xb4100_0m_sqd
_cod_depositor_comments          'Adding full bibliography for 7046446.cif.'
_cod_database_code               7046446
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.518
_shelx_estimated_absorpt_t_max   0.625
_shelx_res_checksum              25806
_platon_squeeze_void_probe_radius 1.20