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_4321872
_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            'C59 H68 B2 Cl8 Mo2 N14 O6'
_chemical_formula_weight         1566.37
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                111.800(10)
_cell_angle_beta                 95.480(10)
_cell_angle_gamma                94.78(2)
_cell_formula_units_Z            1
_cell_length_a                   12.665(2)
_cell_length_b                   13.013(2)
_cell_length_c                   11.894(2)
_cell_measurement_reflns_used    13584
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.79
_cell_measurement_theta_min      1.63
_cell_volume                     1796.7(5)
_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  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0909
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            '13584 [I>0.5sigma(I)]'
_diffrn_reflns_theta_max         26.79
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.703
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_F_000             798
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.481
_refine_diff_density_min         -0.795
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.011
_refine_ls_goodness_of_fit_obs   1.044
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         6813
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_restrained_S_obs      1.044
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_obs          0.0648
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.1192P)^2^+2.2100P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1979
_refine_ls_wR_factor_obs         0.1887
_reflns_number_observed          5830
_reflns_number_total             '6813 [I>0.5sigma(I)]'
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic981010s_3.cif
_cod_data_source_block           4a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.1192P)^2^+2.2100P] 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^)+( 0.1192P)^2^+2.2100P] 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               4321872