A dinuclear oxomolybdenum(V) compound with picolinate ligands
Okabe, Nobuo; Noriko Isomoto; Mamiko Odoko; Acta Crystallographica Section E 58 (2002) m1–m3; doi:10.1107/S160053680102058X

data_2200843
_publ_section_title
;
 A dinuclear oxomolybdenum(V) compound with picolinate ligands
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1
_journal_page_last               m3
_journal_paper_doi               10.1107/S160053680102058X
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Mo2 O2 (C6 H4 N O2)2 (H2 O)2], H2 O'
_chemical_formula_moiety         'C12 H12 Mo2 N2 O10, H2 O'
_chemical_formula_sum            'C12 H14 Mo2 N2 O11'
_chemical_formula_weight         554.13
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                98.020(10)
_cell_angle_beta                 101.890(10)
_cell_angle_gamma                103.680(10)
_cell_formula_units_Z            2
_cell_length_a                   9.260(2)
_cell_length_b                   12.145(2)
_cell_length_c                   8.2610(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.8
_cell_volume                     865.8(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation and
Rigaku Corporation, 1999)
;
_computing_data_reduction
;
TEXSAN (Molecular Structure Corporation and Rigaku Corporation, 1999)
;
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
' SIR97 (Altomare et al., 1999) and DIRDIF94 (Beurskens et al., 1994)'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC-5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .7107
_diffrn_reflns_av_R_equivalents  .011
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4227
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        .47
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.512
_exptl_absorpt_correction_T_max  .739
_exptl_absorpt_correction_T_min  .627
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.126
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             544.0
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .2
_refine_diff_density_max         .81
_refine_diff_density_min         -.52
_refine_ls_extinction_coef       .0050(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   .921
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3473
_refine_ls_R_factor_gt           .0249
_refine_ls_shift/su_max          -.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.1P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1081
_reflns_number_gt                3473
_reflns_number_total             3977
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6131.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C12 H14 Mo2 N2 O11 '
_cod_database_code               2200843