Dimeric Dioxomolybdenum(VI) and Oxomolybdenum(V) Complexes with Citrate at Very Low pH and Neutral Conditions
Zhao-Hui Zhou; Yuan-Fu Deng; Ze-Xing Cao; Rong-Hua Zhang; Yuan L. Chow; Inorganic Chemistry 44 (2005) 6912–6914; doi:10.1021/ic048330y

data_4309627
_publ_section_title
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Dimeric Dioxomolybdenum(VI) and Oxomolybdenum(V) Complexes with Citrate at
Very Low pH and Neutral Conditions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6912
_journal_page_last               6914
_journal_paper_doi               10.1021/ic048330y
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C12 H38 Mo2 N6 O21'
_chemical_formula_weight         794.36
_chemical_name_common            'Ammonia molybdenum(V) citrate'
_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                109.629(4)
_cell_angle_beta                 99.707(3)
_cell_angle_gamma                73.106(5)
_cell_formula_units_Z            2
_cell_length_a                   9.6932(5)
_cell_length_b                   10.6198(7)
_cell_length_c                   15.1487(5)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.97
_cell_measurement_theta_min      1.43
_cell_volume                     1401.03(13)
_computing_cell_refinement       'SAIRT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAIRT (Bruker, 1998)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.573
_diffrn_measured_fraction_theta_max 0.573
_diffrn_measurement_device_type  'Smart Apex Bruker 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  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4249
_diffrn_reflns_theta_full        27.97
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    0.994
_exptl_absorpt_correction_T_max  0.9247
_exptl_absorpt_correction_T_min  0.9072
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.883
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.833
_refine_diff_density_min         -0.914
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         3856
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0386
_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^)+(0.0567P)^2^+0.6438P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.1026
_reflns_number_gt                3126
_reflns_number_total             3856
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048330ysi20041129_092046.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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_database_code               4309627