Novel oxo-peroxo molybdenum(VI) complexes incorporating 8-quinolinol: synthesis, structure and catalytic uses in the environmentally benign and cost-effective oxidation method of methyl benzenes: Ar(CH3)n (n = 1, 2)
Bandyopadhyay, Ratna; Biswas, Sudeb; Bhattacharyya, Ramgopal; Guha, Subhadra; Mukherjee, Alok K.; Chemical Communications  (1999) 1627–; doi:10.1039/a904440j

data_7110612
_publ_section_title
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 Novel oxo-peroxo molybdenum(VI) complexes incorporating 8-quinolinol:
 synthesis, structure and catalytic uses in the environmentally benign and
 cost-effective oxidation method of methyl benzenes: Ar(CH3)n (n = 1, 2)
;
_journal_issue                   17
_journal_name_full               'Chemical Communications'
_journal_page_first              1627
_journal_paper_doi               10.1039/a904440j
_journal_year                    1999
_chemical_formula_sum            'C19 H14 Cl2 Mo N2 O5'
_chemical_formula_weight         517.16
_chemical_name_systematic
; 
 ? 
;
_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
_cell_angle_alpha                117.700(10)
_cell_angle_beta                 90.140(10)
_cell_angle_gamma                105.080(10)
_cell_formula_units_Z            2
_cell_length_a                   9.7912(10)
_cell_length_b                   10.6430(10)
_cell_length_c                   10.9638(10)
_cell_measurement_temperature    293(2)
_cell_volume                     966.5(2)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71093
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0206
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3552
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.990
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_F_000             516
_refine_diff_density_max         1.016
_refine_diff_density_min         -1.214
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.099
_refine_ls_goodness_of_fit_obs   1.124
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3359
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.136
_refine_ls_restrained_S_obs      1.166
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_obs          0.0414
_refine_ls_shift/esd_max         -0.025
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.0935P)^2^+0.4574P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1235
_refine_ls_wR_factor_obs         0.1190
_reflns_number_observed          3006
_reflns_number_total             3359
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            904440jsup1.cif
_cod_data_source_block           shelx93
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.0935P)^2^+0.4574P] where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w=1/[s^2^(Fo^2^)+( 0.0935P)^2^+0.4574P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               7110612