Organometallic Derivatives of Orotic Acid. CO-Labilizing Ability of the Amido Group in Chromium and Tungsten Carbonyl Complexes
Donald J. Darensbourg; Jennifer D. Draper; David L. Larkins; Brian J. Frost; Joseph H. Reibenspies; Inorganic Chemistry 37 (1998) 2538–2546; doi:10.1021/ic980233f

data_4322797
_publ_section_title
;
 Organometallic Derivatives of Orotic Acid. CO-Labilizing Ability of the
 Amido Group in Chromium and Tungsten Carbonyl Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2538
_journal_page_last               2546
_journal_paper_doi               10.1021/ic980233f
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C45 H33 N3 O5 P2 W'
_chemical_formula_weight         941.53
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                81.95(3)
_cell_angle_beta                 88.90(3)
_cell_angle_gamma                78.67(3)
_cell_formula_units_Z            2
_cell_length_a                   10.173(2)
_cell_length_b                   13.973(3)
_cell_length_c                   14.959(3)
_cell_measurement_temperature    183(2)
_cell_volume                     2064.3(8)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(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  0.0615
_diffrn_reflns_av_sigmaI/netI    0.0832
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7134
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    2.924
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_F_000             936
_refine_diff_density_max         3.726
_refine_diff_density_min         -4.216
_refine_diff_density_rms         0.250
_refine_ls_extinction_coef       0.0000(7)
_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   1.037
_refine_ls_goodness_of_fit_obs   1.046
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         6667
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_restrained_S_obs      1.046
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_obs          0.0766
_refine_ls_shift/esd_max         -2.737
_refine_ls_shift/esd_mean        0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1369P)^2^+7.7141P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2105
_refine_ls_wR_factor_obs         0.1864
_reflns_number_observed          5347
_reflns_number_total             6671
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980233f_1.cif
_cod_data_source_block           dd314
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1369P)^2^+7.7141P] 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^)+(0.1369P)^2^+7.7141P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2064.3(7)
_cod_database_code               4322797