Amino Acid Complexes of Metal Carbonyls: Mechanistic Aspects of the CO-Labilizing Ability of Glycinate Ligands in Zero-Valent Chromium and Tungsten Derivatives
Donald J. Darensbourg; Jennifer D. Draper; Joseph H. Reibenspies; Inorganic Chemistry 36 (1997) 3648–3656; doi:10.1021/ic961344m

data_4323519
_publ_section_title
;
 Amino Acid Complexes of Metal Carbonyls: Mechanistic Aspects of the
 CO-Labilizing Ability of Glycinate Ligands in Zero-Valent Chromium and
 Tungsten Derivatives
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3648
_journal_page_last               3656
_journal_paper_doi               10.1021/ic961344m
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C14 H24 Cr N2 O6'
_chemical_formula_weight         368.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 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            4
_cell_length_a                   13.622(3)
_cell_length_b                   13.029(3)
_cell_length_c                   10.354(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1837.6(7)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(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    0.0729
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1456
_diffrn_reflns_theta_max         23.60
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.651
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_F_000             776
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.26(11)
_refine_ls_extinction_coef       0.0032(25)
_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   1.042
_refine_ls_goodness_of_fit_obs   1.115
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         1434
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.216
_refine_ls_restrained_S_obs      1.114
_refine_ls_R_factor_all          0.1376
_refine_ls_R_factor_obs          0.0745
_refine_ls_shift/esd_max         -0.015
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1319P)^2^+3.0416P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2710
_refine_ls_wR_factor_obs         0.1943
_reflns_number_observed          956
_reflns_number_total             1456
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic961344m_1.cif
_cod_data_source_block           compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1319P)^2^+3.0416P] 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^)+(0.1319P)^2^+3.0416P] 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        1837.7(6)
_cod_database_code               4323519