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_4322800
_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            'C27 H45 N5 O8.5 W'
_chemical_formula_weight         759.53
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                   13.488(2)
_cell_length_b                   13.7357(11)
_cell_length_c                   35.913(3)
_cell_measurement_temperature    193(2)
_cell_volume                     6653.5(13)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(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    0.0803
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6131
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    3.525
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_F_000             3072
_refine_diff_density_max         2.182
_refine_diff_density_min         -1.567
_refine_diff_density_rms         0.253
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_coef       0.00017(15)
_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   1.010
_refine_ls_goodness_of_fit_obs   0.882
_refine_ls_matrix_type           full
_refine_ls_number_parameters     749
_refine_ls_number_reflns         6051
_refine_ls_number_restraints     111
_refine_ls_restrained_S_all      1.531
_refine_ls_restrained_S_obs      0.874
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_obs          0.0535
_refine_ls_shift/esd_max         0.307
_refine_ls_shift/esd_mean        0.026
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+152.8842P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2443
_refine_ls_wR_factor_obs         0.1207
_reflns_number_observed          4730
_reflns_number_total             6131
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980233f_4.cif
_cod_data_source_block           dd340
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+152.8842P] 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^)+(0.0000P)^2^+152.8842P] 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        6653.4(11)
_cod_original_formula_sum        'C27 H45 N5 O8.50 W'
_cod_database_code               4322800