Intramolecular π‒π stacking and bromine interactions in (2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')dibromo-<i>cis</i>-bis[1,1-diphenylhydrazido(2{-})]molybdenum(VI)
Bustos, Carlos; Sánchez, Christian; Schott, Eduardo; Garland, Maria Teresa; Alvarez-Thon, Luis; Acta Crystallographica Section E 62 (2006) m3104–m3106; doi:10.1107/S1600536806043996

data_2211140
_publ_section_title
;Intramolecular \p--\p stacking and bromine interactions in
 (2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')dibromo-<i>cis</i>-bis[1,1-diphenylhydrazido(2{-})]molybdenum(VI)
;
_journal_coeditor_code           NG2129
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3104
_journal_page_last               m3106
_journal_paper_doi               10.1107/S1600536806043996
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Mo (C12 H10 N2)2 Br2 (C10 H8 N2)]'
_chemical_formula_moiety         'C34 H28 Br2 Mo N6'
_chemical_formula_sum            'C34 H28 Br2 Mo N6'
_chemical_formula_weight         776.36
_chemical_name_systematic
;
(2,2'-bipyridine-\k^2^N,N')dibromo-<i>cis</i>-bis[1,1-
diphenylhydrazido(2-)]molybdenum(VI)
;
_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
_cell_angle_alpha                96.731(2)
_cell_angle_beta                 98.989(2)
_cell_angle_gamma                117.028(2)
_cell_formula_units_Z            2
_cell_length_a                   9.7449(11)
_cell_length_b                   10.6706(12)
_cell_length_c                   17.883(2)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    298
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      2.2
_cell_volume                     1598.2(3)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP in SHELXTL/PC (Sheldrick, 1994)'
_computing_publication_material
'PLATON (Spek, 2003) and MERCURY (Macrae <i>et al.</i>,  2006)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12970
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.0
_diffrn_reflns_theta_max         26.4
_diffrn_reflns_theta_min         2.2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.944
_exptl_absorpt_correction_T_max  0.702
_exptl_absorpt_correction_T_min  0.383
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'[SADABS (Sheldrick, 1996) in SAINT (Bruker, 2000)]'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Polyhedron
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.63
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.99
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         6449
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0517P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.0996
_reflns_number_gt                4921
_reflns_number_total             6449
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2129.cif
_cod_data_source_block           I
_cod_database_code               2211140
_cod_database_fobs_code          2211140