New molybdenum(v) analogues of Amavadin and their redox properties
Smith, Paul D.; Cooney, J. Jon A.; McInnes, Eric J. L.; Beddoes, Roy L.; Collison, David; Harben, Spencer M.; Helliwell, Madeleine; Mabbs, Frank E.; Mandel, Alexander; Powell, Annie K.; Garner, C. David; Journal of the Chemical Society, Dalton Transactions  (2001) 3108–; doi:10.1039/b102531g

data_7010701
_publ_section_title
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 New molybdenum(v) analogues of Amavadin and their redox properties
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_journal_issue                   20
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3108
_journal_paper_doi               10.1039/b102531g
_journal_year                    2001
_chemical_formula_sum            'C12 H21 Mo N2 O12'
_chemical_formula_weight         481.25
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.3610(10)
_cell_length_b                   13.9210(10)
_cell_length_c                   6.8470(10)
_cell_measurement_temperature    293(2)
_cell_volume                     987.58(19)
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0190
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1674
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    0.725
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_F_000             490
_refine_diff_density_max         1.255
_refine_diff_density_min         -1.135
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.098
_refine_ls_goodness_of_fit_obs   1.106
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         1674
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_restrained_S_obs      1.106
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_obs          0.0279
_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^(Fo^2^)+(0.0476P)^2^+0.2832P] where
P=(Fo^2^+2Fc^2^)/3
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_refine_ls_wR_factor_all         0.0760
_refine_ls_wR_factor_obs         0.0749
_reflns_number_observed          1605
_reflns_number_total             1674
_reflns_observed_criterion       2sigma(I)
_cod_data_source_file            b102531g.txt
_cod_data_source_block           manmo1
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'orthorombic' was replaced with
'orthorhombic' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
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_cod_original_cell_volume        987.6(2)
_cod_original_sg_symbol_H-M      P2(1)2(1)2
_cod_database_code               7010701