Syntheses, Spectroscopies and Structures of Molybdenum(VI) Complexes with Homocitrate
Zhou, Zhao-Hui; Hou, Shu-Ya; Cao, Ze-Xing; Tsai, Khi-Rui; Chow, Yuan L.; Inorganic Chemistry 45 (2006) 8447–8451; doi:10.1021/ic061429f

data_4333109
_publ_section_title
;
 Syntheses, Spectroscopies and Structures of Molybdenum(VI) Complexes with
 Homocitrate
;
_journal_issue                   20
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8447
_journal_page_last               8451
_journal_paper_doi               10.1021/ic061429f
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C14 H34 K2 Mo4 N2 O31'
_chemical_formula_weight         1188.39
_chemical_name_common            K2(NH4)2[(MoO2)2O3(C7H7O7)2].6H2O
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.4240(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6965(5)
_cell_length_b                   15.2089(6)
_cell_length_c                   22.1252(9)
_cell_measurement_temperature    296(2)
_cell_volume                     3857.9(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  BRUKER-APEX-CCD
_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  0.0837
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            44039
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    1.589
_exptl_absorpt_correction_T_max  0.8081
_exptl_absorpt_correction_T_min  0.6062
_exptl_crystal_density_diffrn    2.046
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2344
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.413
_refine_diff_density_min         -2.147
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         9215
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          2.142
_refine_ls_shift/su_mean         0.081
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0925P)^2^+11.9292P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1398
_refine_ls_wR_factor_ref         0.1434
_reflns_number_gt                8135
_reflns_number_total             9215
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061429fsup1.cif
_cod_data_source_block           sad
_cod_database_code               4333109