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_4333110
_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 H24 Cl K5 Mo4 O30'
_chemical_formula_weight         1287.04
_chemical_name_common            K5[(MoO2)2O3(C7H7O7)2]Cl.5H2O
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                86.640(1)
_cell_angle_beta                 72.296(1)
_cell_angle_gamma                67.387(1)
_cell_formula_units_Z            2
_cell_length_a                   11.1613(5)
_cell_length_b                   12.1880(6)
_cell_length_c                   15.2829(7)
_cell_measurement_reflns_used    6411
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.40
_cell_volume                     1824.25(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.1235
_diffrn_reflns_av_sigmaI/netI    0.0876
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17627
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    2.092
_exptl_absorpt_correction_T_max  0.8674
_exptl_absorpt_correction_T_min  0.5920
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.412
_refine_diff_density_min         -0.868
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.231
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         6411
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.229
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0047P)^2^+8.7888P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1277
_refine_ls_wR_factor_ref         0.1299
_reflns_number_gt                6072
_reflns_number_total             6411
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061429fsup2.cif
_cod_data_source_block           sad
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1824.3(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4333110