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_4322831
_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            'C31 H38 B Mo N7 O S4'
_chemical_formula_weight         759.67
_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                   16.193(8)
_cell_length_b                   12.878(5)
_cell_length_c                   16.620(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3466(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  0.0588
_diffrn_reflns_av_sigmaI/netI    0.1058
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13593
_diffrn_reflns_theta_max         25.29
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.656
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_F_000             1568
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.919
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.995
_refine_ls_goodness_of_fit_obs   0.972
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5013
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.995
_refine_ls_restrained_S_obs      0.972
_refine_ls_R_factor_all          0.1133
_refine_ls_R_factor_obs          0.0646
_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^)+( 0.0710P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1561
_refine_ls_wR_factor_obs         0.1286
_reflns_number_observed          3626
_reflns_number_total             5013
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic971357f_1.cif
_cod_data_source_block           Structure7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.0710P)^2^+0.0000P] 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^)+( 0.0710P)^2^+0.0000P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3465.8(24)
_cod_database_code               4322831