Synthesis, spectral, and structural characterizations of imidazole oxalato molybdenum(IV/V/VI) complexes.
Chen, Quan-Liang; Chen, Hong-Bin; Cao, Ze-Xing; Zhou, Zhao-Hui; Dalton transactions (Cambridge, England : 2003) 42 (2013) 1627–1636; doi:10.1039/c2dt31566a

data_7022062
_publ_section_title
;
 Synthesis, spectral, and structural characterizations of imidazole
 oxalato molybdenum(IV/V/VI) complexes.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1627
_journal_page_last               1636
_journal_paper_doi               10.1039/c2dt31566a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C10 H14 K2 Mo2 N4 O15'
_chemical_formula_weight         700.33
_chemical_name_common            'Potassium oxalato imidazole molybdate(V)'
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 107.402(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6355(2)
_cell_length_b                   29.6451(9)
_cell_length_c                   8.8144(3)
_cell_measurement_temperature    446(2)
_cell_volume                     2153.21(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      446(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0553
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10909
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    1.633
_exptl_absorpt_correction_T_max  0.8537
_exptl_absorpt_correction_T_min  0.8537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    2.160
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4622
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0241P)^2^+1.1688P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0745
_reflns_number_gt                3908
_reflns_number_total             4622
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31566a.txt
_cod_data_source_block           sad4
_cod_original_cell_volume        2153.21(11)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7022062