<i>cis</i>-Bis(2-methyl-8-quinolinolato-<i>N</i>,<i>O</i>)dioxomolybdenum(VI)
Fun, H.-K.; Sivakumar, K.; Niu, J.-Y.; Wang, J.-P.; You, X.-Z.; Acta Crystallographica Section C 52 (1996) 1150–1152; doi:10.1107/S0108270195016933

data_2004908
_publ_section_title
<i>cis</i>-Bis(2-methyl-8-quinolinolato-<i>N</i>,<i>O</i>)dioxomolybdenum(VI)
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1150
_journal_page_last               1152
_journal_paper_doi               10.1107/S0108270195016933
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Mo (C10 H8 N1 O1)2 (O)2]'
_chemical_formula_sum            'C20 H16 Mo N2 O4'
_chemical_formula_weight         444.29
_chemical_name_systematic
;
Bis(2-methyl-8-quinolinolato) Molybdenum
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 109.4590(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.3698(2)
_cell_length_b                   8.58030(10)
_cell_length_c                   16.55730(10)
_cell_measurement_reflns_used    6199
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.30
_cell_measurement_theta_min      1.62
_cell_volume                     1790.91(4)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'ASTRO (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material
'SHELXL93. Geometrical calculations: PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens SMART area-detector'
_diffrn_measurement_method       \w
_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  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6199
_diffrn_reflns_theta_max         26.30
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.761
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.33
_refine_ls_extinction_coef       0.0036(3)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.143
_refine_ls_goodness_of_fit_obs   1.144
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         3301
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.143
_refine_ls_restrained_S_obs      1.144
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_obs          0.0229
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0066P)^2^ + 2.1247P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0556
_refine_ls_wR_factor_obs         0.0552
_reflns_number_observed          3246
_reflns_number_total             3301
_reflns_observed_criterion       I>2sigma(I)
_cod_data_source_file            mu1231.cif
_cod_data_source_block           niu31m
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004908