Electronic Absorption Spectra and Phosphorescence of Oxygen-Containing Molybdenum(IV) Complexes
Ralph A. Isovitsch; A. Scott Beadle; Frank R. Fronczek; Andrew W. Maverick; Inorganic Chemistry 37 (1998) 4258–4264; doi:10.1021/ic971186e

data_4322947
_publ_section_title
;
 Electronic Absorption Spectra and Phosphorescence of Oxygen-Containing
 Molybdenum(IV) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4258
_journal_page_last               4264
_journal_paper_doi               10.1021/ic971186e
_journal_volume                  37
_journal_year                    1998
_chemical_formula_moiety         C22H42N4O2F12P2Mo
_chemical_formula_sum            'C22 H42 F12 Mo N4 O2 P2'
_chemical_formula_weight         780.47
_chemical_name_systematic        ' ?'
_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'
_cell_angle_alpha                90
_cell_angle_beta                 103.31(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.1538(8)
_cell_length_b                   15.709(2)
_cell_length_c                   13.456(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      13
_cell_measurement_theta_min      10
_cell_volume                     1883.0(4)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1994)
_computing_data_collection       CAD4_(Enraf-Nonius,_1994)
_computing_data_reduction        process_MolEN_(Fair,_1990)
_computing_publication_material  BTABLE_PTABLE_CIF_IN_MolEN_(Fair,_1990)
_computing_structure_refinement  LSFM_MolEN_(Fair,_1990)
_computing_structure_solution    Patterson_and_Fourier
_diffrn_ambient_temperature      298
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         sealed_tube
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.027
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_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4751
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_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.504
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9499
_exptl_absorpt_correction_type   psi-scans
_exptl_absorpt_process_details   (North,_Phillips,_Mathews,_1968)
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    none
_exptl_crystal_description       lath
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_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.16
_refine_ls_abs_structure_details ' ?'
_refine_ls_extinction_method
;
     equ(22) p292 "Crystallographic Computing" (1970)
;
_refine_ls_goodness_of_fit_obs   1.654
_refine_ls_hydrogen_treatment    calculated_U=1.3_x_bonding_atom
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_refine_ls_number_restraints     0
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_refine_ls_R_factor_obs          0.063
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/(\s^2^(Fo^2^) + 0.0004 Fo^4^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.056
_reflns_number_observed          2719
_reflns_number_total             4316
_reflns_observed_criterion       >1.0\s(I)
_cod_data_source_file            ic971186e.cif
_cod_data_source_block           '[Mo(CN-t-Bu)4(OCH3)2](PF6)2'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/(\s^2^(Fo^2^) + 0.0004
Fo^4^)' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w =
4Fo^2^/(\s^2^(Fo^2^) + 0.0004 Fo^4^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1882.9(8)
_cod_original_formula_sum        C22H42N4O2F12P2Mo
_cod_database_code               4322947