Mono-, Bi-, and Trinuclear Metallocyclophanes Formed in Reactions between [Mo(NO){HB(3,5-Me2C3HN2)3}I2] and Xylenedithiols. The X-ray Crystal Structures of [Mo(NO){HB(3,5-Me2C3HN2)3}{1,4-(SCH2)2C6H4}n] (n= 2, 3)
Helen A. Hinton; Hongli Chen; Thomas A. Hamor; Christopher J. Jones; Ferida S. McQuillan; Malcolm S. Tolley; Inorganic Chemistry 37 (1998) 2933–2942; doi:10.1021/ic971357f

data_4322832
_publ_section_title
;
 Mono-, Bi-, and Trinuclear Metallocyclophanes Formed in Reactions between
 [Mo(NO){HB(3,5-Me2C3HN2)3}I2] and Xylenedithiols. The X-ray Crystal
 Structures of [Mo(NO){HB(3,5-Me2C3HN2)3}{1,4-(SCH2)2C6H4}n] (n= 2, 3)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2933
_journal_page_last               2942
_journal_paper_doi               10.1021/ic971357f
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C39 H46 B Mo N7 O S6'
_chemical_formula_weight         927.94
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 100.73(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.140(5)
_cell_length_b                   10.708(3)
_cell_length_c                   22.072(5)
_cell_measurement_temperature    293(2)
_cell_volume                     4445(2)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    Texsan
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_sigmaI/netI    0.0824
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            18972
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    0.616
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_F_000             1920
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.106
_refine_ls_goodness_of_fit_obs   1.044
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         6851
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_restrained_S_obs      1.044
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_obs          0.0550
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.0334P)^2^+0.9674P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1169
_refine_ls_wR_factor_obs         0.0976
_reflns_number_observed          5446
_reflns_number_total             6851
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic971357f_2.cif
_cod_data_source_block           Structure8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.0334P)^2^+0.9674P] 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^)+( 0.0334P)^2^+0.9674P] 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        4444.6(20)
_cod_database_code               4322832