Compounds with Two Metal-Metal Multiple Bonds: New Ways of Making Doublets into Cyclic Quartets
F. Albert Cotton; Lee M. Daniels; Isabelle Guimet; Robert W. Henning; Glenn T. Jordan; Chun Lin; Carlos A. Murillo; Arthur J. Schultz; Journal of the American Chemical Society 120 (1998) 12531–12538; doi:10.1021/ja982425f

data_4116903
_publ_section_title
;
 Compounds with Two Metal-Metal Multiple Bonds: New Ways of Making
 Doublets into Cyclic Quartets
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12531
_journal_page_last               12538
_journal_paper_doi               10.1021/ja982425f
_journal_volume                  120
_journal_year                    1998
_chemical_formula_moiety         'C90 H90 MO4 N12 O2, C4 H8 0'
_chemical_formula_sum            'C94 H98 Mo4 N12 O3'
_chemical_formula_weight         1827.60
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_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                   28.574(5)
_cell_length_b                   35.214(6)
_cell_length_c                   19.572(7)
_cell_measurement_reflns_used    240
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      37.7
_cell_measurement_theta_min      14.6
_cell_volume                     19693(9)
_computing_cell_refinement       MADNES
_computing_data_collection       MADNES
_computing_data_reduction        PROCOR
_computing_molecular_graphics    'SHELXTL V5.05 (Siemens, 1996)'
_computing_publication_material  'SHELXTL V5.05 (Siemens, 1996)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measurement_device       'Nonius FAST'
_diffrn_measurement_method       'Ellipsoid-mask fitting'
_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  0.1061
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3336
_diffrn_reflns_theta_max         22.52
_diffrn_reflns_theta_min         2.15
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.547
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_description       prism
_exptl_crystal_F_000             7504
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.705
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.132
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.16(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.192
_refine_ls_goodness_of_fit_obs   1.178
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         3333
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.194
_refine_ls_restrained_S_obs      1.174
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_obs          0.0660
_refine_ls_shift/esd_max         -0.014
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0959P)^2^+411.6743P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1906
_refine_ls_wR_factor_obs         0.1748
_reflns_number_observed          2957
_reflns_number_total             3336
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja982425f_4.cif
_cod_data_source_block           CMPD_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0959P)^2^+411.6743P] 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^)+(0.0959P)^2^+411.6743P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4116903