Derivatization of Dinitrogen by Molybdenum in Triamidoamine Complexes
Myra B. O'Donoghue; William M. Davis; Richard R. Schrock; Inorganic Chemistry 37 (1998) 5149–5158; doi:10.1021/ic9803513

data_4323056
_publ_section_title
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 Derivatization of Dinitrogen by Molybdenum in Triamidoamine Complexes
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5149
_journal_page_last               5158
_journal_paper_doi               10.1021/ic9803513
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C16 H39 F3 Mo N6 O3 S Si2'
_chemical_formula_weight         604.71
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            8
_cell_length_a                   14.723(3)
_cell_length_b                   14.417(3)
_cell_length_c                   26.243(4)
_cell_measurement_temperature    183(2)
_cell_volume                     5570.4(18)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_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  0.0736
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            15181
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.679
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.752
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       0.00013(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.293
_refine_ls_goodness_of_fit_obs   1.338
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         2578
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.293
_refine_ls_restrained_S_obs      1.338
_refine_ls_R_factor_all          0.1005
_refine_ls_R_factor_obs          0.0851
_refine_ls_shift/esd_max         0.013
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0168P)^2^+60.2311P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1589
_refine_ls_wR_factor_obs         0.1522
_reflns_number_observed          2255
_reflns_number_total             2592
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9803513_1.cif
_cod_data_source_block           C16H39F3MoN6O3SSi2
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0168P)^2^+60.2311P] 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^)+(0.0168P)^2^+60.2311P] 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_original_cell_volume        5570.6(19)
_cod_database_code               4323056