N-heterocycle chelated oxomolybdenum(VI and V) complexes with bidentate citrate
Zhou, Zhao-Hui; Chen, Can-Yu; Cao, Ze-Xing; Tsai, Khi-Rui; Chow, Yuan L.; Dalton Transactions  (2008) 2475–2479; doi:10.1039/B717452G

data_7003606
_publ_section_title
;
 N-heterocycle chelated oxomolybdenum(VI and V) complexes with
 bidentate citrate
;
_journal_issue                   18
_journal_name_full               'Dalton Transactions'
_journal_page_first              2475
_journal_page_last               2479
_journal_paper_doi               10.1039/B717452G
_journal_year                    2008
_chemical_formula_sum            'C32 H36 Mo2 N4 O21'
_chemical_formula_weight         1004.53
_chemical_name_common            'Citrato bipyridine molybdate'
_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                103.71(4)
_cell_angle_beta                 107.11(4)
_cell_angle_gamma                94.48(3)
_cell_formula_units_Z            2
_cell_length_a                   10.306(3)
_cell_length_b                   13.089(5)
_cell_length_c                   16.049(9)
_cell_measurement_temperature    296(2)
_cell_volume                     1984.5(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.874
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measurement_device_type  'Bruker Apex CCD diffractometer'
_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  0.0619
_diffrn_reflns_av_sigmaI/netI    0.1983
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24574
_diffrn_reflns_theta_full        32.50
_diffrn_reflns_theta_max         32.50
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_T_max  0.8693
_exptl_absorpt_correction_T_min  0.8693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.558
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.893
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         12584
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      0.892
_refine_ls_R_factor_all          0.1416
_refine_ls_R_factor_gt           0.0547
_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^)+(0.0661P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1514
_reflns_number_gt                5116
_reflns_number_total             12584
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B717452G.txt
_cod_data_source_block           2
_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.

'_exptl_absorpt_correction_type' value 'multi scan' changed
to 'multi-scan' 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 
;
_cod_original_cell_volume        1984.6(15)
_cod_database_code               7003606