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_7022059
_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            'C14 H30 Mo4 N4 Na2 O34'
_chemical_formula_weight         1228.16
_space_group_IT_number           2
_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                100.703(3)
_cell_angle_beta                 100.708(2)
_cell_angle_gamma                102.734(3)
_cell_formula_units_Z            1
_cell_length_a                   8.6765(2)
_cell_length_b                   9.5675(3)
_cell_length_c                   11.8913(4)
_cell_measurement_temperature    446(2)
_cell_volume                     919.24(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      446(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7001
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.69
_exptl_absorpt_coefficient_mu    1.479
_exptl_absorpt_correction_T_max  0.9297
_exptl_absorpt_correction_T_min  0.6653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    2.219
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.829
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         3919
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0268P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0677
_refine_ls_wR_factor_ref         0.0721
_reflns_number_gt                3304
_reflns_number_total             3919
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31566a.txt
_cod_data_source_block           sad1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7022059