Stereoselectivity in the Formation of Metallomacrocycles from [Mo(NO){HB(3,5-Me2C3HN2)3}I2] and Ditopic Proligands: The X-ray Crystal Structures of anti-[[Mo(NO){HB(3,5-Me2C3HN2)3}{1,4-(OCH2)2C6H4}]2.4CHCl3, syn-[Mo(NO){HB(3,5-Me2C3HN2)3}{1,4-(OCH2)2C6H4}]2.2CH2Cl2, and anti-[Mo(NO){HB(3,5-Me2C3HN2)3}{(4-OC6H4)2CH2}]2.2CHCl3.CH2Cl2
Ferida S. McQuillan; Hongli Chen; Thomas A. Hamor; Christopher J. Jones; Helen A. Jones; R. Peter Sidebotham; Inorganic Chemistry 38 (1999) 1555–1562; doi:10.1021/ic981010s

data_4321871
_publ_section_title
;
 Stereoselectivity in the Formation of Metallomacrocycles from
 [Mo(NO){HB(3,5-Me2C3HN2)3}I2] and Ditopic Proligands: The X-ray Crystal
 Structures of anti-[[Mo(NO){HB(3,5-Me2C3HN2)3}{1,4-(OCH2)2C6H4}]2.4CHCl3,
 syn-[Mo(NO){HB(3,5-Me2C3HN2)3}{1,4-(OCH2)2C6H4}]2.2CH2Cl2, and
 anti-[Mo(NO){HB(3,5-Me2C3HN2)3}{(4-OC6H4)2CH2}]2.2CHCl3.CH2Cl2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1555
_journal_page_last               1562
_journal_paper_doi               10.1021/ic981010s
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C48 H64 B2 Cl4 Mo2 N14 O6'
_chemical_formula_weight         1288.43
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 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                 94.87(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.576(3)
_cell_length_b                   20.844(2)
_cell_length_c                   17.024(2)
_cell_measurement_reflns_used    10661
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      21.96
_cell_measurement_theta_min      1.20
_cell_volume                     5860.7(14)
_computing_cell_refinement
;
 Unit cell dimensions by post refinement of the full data set 
;
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  SHELXL-93
_computing_structure_solution    TEXSAN
_diffrn_ambient_temperature      294(2)
_diffrn_measurement_device       'Rigaku area detector diffractometer'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0743
_diffrn_reflns_av_sigmaI/netI    0.1667
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            '10661 [I>sigma(I)]'
_diffrn_reflns_theta_max         21.96
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    0.668
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.073
_refine_ls_goodness_of_fit_obs   1.059
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         4183
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_restrained_S_obs      1.059
_refine_ls_R_factor_all          0.1401
_refine_ls_R_factor_obs          0.0789
_refine_ls_shift/esd_max         0.004
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.0029P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1115
_refine_ls_wR_factor_obs         0.0925
_reflns_number_observed          3135
_reflns_number_total             '4183 [I>sigma(I)]'
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic981010s_2.cif
_cod_data_source_block           2s
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.0029P)^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^)+( 0.0029P)^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_database_code               4321871