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_4322798
_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            'C28 H46.5 N5.5 O8 W'
_chemical_formula_weight         772.06
_chemical_name_systematic
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;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.12(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.383(3)
_cell_length_b                   12.161(2)
_cell_length_c                   34.939(7)
_cell_measurement_temperature    193(2)
_cell_volume                     6961(2)
_computing_cell_refinement       'XSCANS (SIEMENS, 1995)'
_computing_data_collection       'XSCANS (SIEMENS, 1995)'
_computing_molecular_graphics    'XP (SIEMENS, 1990)'
_computing_publication_material  'CIFTAB (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.453
_diffrn_measured_fraction_theta_max 0.453
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0891
_diffrn_reflns_av_sigmaI/netI    0.0973
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            6075
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        <1
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.369
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3128
_refine_diff_density_max         2.768
_refine_diff_density_min         -1.544
_refine_diff_density_rms         0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         5856
_refine_ls_number_restraints     177
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.1382
_refine_ls_R_factor_gt           0.0603
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0374P)^2^+100.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1593
_reflns_number_gt                3621
_reflns_number_total             5856
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic980233f_2.cif
_cod_data_source_block           dd276
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0374P)^2^+100.0000P] 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^)+(0.0374P)^2^+100.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_original_formula_sum        'C28 H46.50 N5.50 O8 W'
_cod_database_code               4322798