Tetrakis(μ~2~-diphenylphosphinato-κ^2^<i>O</i>,<i>O</i>')tetra-μ~3~-oxido-tetraoxidohexamolybdenum(V)
Mota Merelo de Aguiar, Sara Raquel; Stöger, Berthold; Weil, Matthias; Kirchner, Karl; IUCrData 1 (2016) x160036–; doi:10.1107/S2414314616000365

data_1542463
_publ_section_title
;
 Tetrakis(\m~2~-diphenylphosphinato-\k^2^<i>O</i>,<i>O</i>')tetra-\m~3~-oxido-tetraoxidohexamolybdenum(V)
;
_journal_coeditor_code           SJ4007
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x160036
_journal_paper_doi               10.1107/S2414314616000365
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          '[Mo4 (C12 H10 O2 P)4 O8]'
_chemical_formula_moiety         'C48 H40 Mo4 O16 P4'
_chemical_formula_sum            'C48 H40 Mo4 O16 P4'
_chemical_formula_weight         1380.44
_chemical_name_systematic
Tetrakis(\m~2~-diphenylphosphinato-\k^2^<i>O</i>,<i>O</i>')tetra-\m~3~-oxido-tetraoxidohexamolybdenum(V)
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.1061(19)
_cell_length_b                   19.891(2)
_cell_length_c                   15.254(3)
_cell_measurement_reflns_used    9220
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.4
_cell_volume                     4886.9(12)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008), Mercury (Macrae <i>et al</i>,
2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SUPERFLIP (Palatinus & Chapuis, 2007)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w- and \f-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            255304
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.680
_diffrn_reflns_theta_min         1.627
_exptl_absorpt_coefficient_mu    1.206
_exptl_absorpt_correction_T_max  0.66
_exptl_absorpt_correction_T_min  0.45
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2014)
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.876
_exptl_crystal_description       block
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.916
_refine_diff_density_min         -1.049
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.272
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         8962
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.272
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0386
_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^)+23.6442P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0900
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7558
_reflns_number_total             8962
_reflns_threshold_expression     'I > 2\s(I)'
_publcif_datablock.id            {51ca8247-5647-4dc5-acfa-0bd26edf7dda}
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
_cod_data_source_file            sj4007sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 1542463.cif.'
_cod_original_cell_volume        4887.0(11)
_cod_database_code               1542463
_cod_database_fobs_code          1542463
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.527
_shelx_estimated_absorpt_t_max   0.714
_shelx_res_checksum              29805
_shelx_hkl_checksum              28643