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_4323057
_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            'C18 H45 F3 Mo N6 O3 S Si3'
_chemical_formula_weight         662.87
_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                   15.610(3)
_cell_length_b                   12.478(3)
_cell_length_c                   34.085(5)
_cell_measurement_temperature    183(2)
_cell_volume                     6639(2)
_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  0.0475
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            18299
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_F_000             2768
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.00012(9)
_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   0.855
_refine_ls_goodness_of_fit_obs   0.855
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         3061
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.915
_refine_ls_restrained_S_obs      0.855
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_obs          0.0452
_refine_ls_shift/esd_max         -0.013
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1136P)^2^+36.6076P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1609
_refine_ls_wR_factor_obs         0.1452
_reflns_number_observed          2895
_reflns_number_total             3088
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9803513_2.cif
_cod_data_source_block           C18H45F3MoN6O3SSi3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1136P)^2^+36.6076P] 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^)+(0.1136P)^2^+36.6076P] 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        6639.2(21)
_cod_database_code               4323057