(Acetylacetonato)dibromido[2,2-diphenylhydrazin-1-ido(1{-})][2,2-diphenylhydrazin-1-ido(2{-})]molybdenum(VI)
Bustos, Carlos; Alvarez-Thon, Luis; Ibañez, Andrés; Sánchez, Christian; Acta Crystallographica Section E 67 (2011) m675–m676; doi:10.1107/S1600536811015881

data_2230372
_publ_section_title
;
 (Acetylacetonato)dibromido[2,2-diphenylhydrazin-1-ido(1{-})][2,2-diphenylhydrazin-1-ido(2{-})]molybdenum(VI)
;
_journal_coeditor_code           IS2705
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m675
_journal_page_last               m676
_journal_paper_doi               10.1107/S1600536811015881
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Mo Br2 (C12 H11 N2) (C12 H10 N2) (C5 H7 O2)]'
_chemical_formula_moiety         'C29 H28 Br2 Mo N4 O2'
_chemical_formula_sum            'C29 H28 Br2 Mo N4 O2'
_chemical_formula_weight         720.29
_chemical_name_systematic
;
(Acetylacetonato)dibromido[2,2-diphenylhydrazin-1-ido(1-)][2,2-
diphenylhydrazin-1-ido(2-)]molybdenum(VI)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 94.601(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5828(11)
_cell_length_b                   32.187(4)
_cell_length_c                   9.1455(10)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.3
_cell_measurement_theta_min      2.13
_cell_volume                     2811.8(6)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'PLATON (Spek, 2009) and <i>Mercury</i> (Macrae <i>et al.</i>, 2006)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
'Bruker D8 Discover with SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            22331
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.32
_diffrn_reflns_theta_max         26.32
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    3.342
_exptl_absorpt_correction_T_max  0.379
_exptl_absorpt_correction_T_min  0.324
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2000)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.286
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         5678
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0242
_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^)+(0.0340P)^2^+1.3940P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0610
_refine_ls_wR_factor_ref         0.0625
_reflns_number_gt                5133
_reflns_number_total             5678
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2705.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2230372
_cod_database_fobs_code          2230372