Bis(3-methylphenolato-κ<i>O</i>)(nitrosyl-κ<i>N</i>)[tris(3,5-dimethylpyrazol-1-yl-κ<i>N</i>^2^)hydridoborato]molybdenum(II)
Nitek, Wojciech; Romańczyk, Piotr P.; Lubera, Tomasz; Włodarczyk, Andrzej J.; Acta Crystallographica Section E 66 (2010) m1239–m1240; doi:10.1107/S1600536810033763

data_2227934
_publ_section_title
;
 Bis(3-methylphenolato-\k<i>O</i>)(nitrosyl-\k<i>N</i>)[tris(3,5-dimethylpyrazol-1-yl-\k<i>N</i>^2^)hydridoborato]molybdenum(II)
;
_journal_coeditor_code           RK2216
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1239
_journal_page_last               m1240
_journal_paper_doi               10.1107/S1600536810033763
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Mo (C15 H22 B1 N6) (C7 H7 O)2 (N O)]'
_chemical_formula_moiety         'C29 H36 B1 Mo1 N7 O3'
_chemical_formula_sum            'C29 H36 B Mo N7 O3'
_chemical_formula_weight         637.40
_chemical_name_systematic
;
Bis(3-methylphenolato-\k<i>O</i>)(nitrosyl-\k<i>N</i>)[tris(3,5-
dimethylpyrazol-1-yl-\k<i>N</i>^2^)hydridoborato]molybdenum(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                86.103(5)
_cell_angle_beta                 83.533(5)
_cell_angle_gamma                74.597(5)
_cell_formula_units_Z            2
_cell_length_a                   8.041(5)
_cell_length_b                   13.562(5)
_cell_length_c                   14.591(5)
_cell_measurement_reflns_used    6763
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     1523.1(12)
_computing_cell_refinement       '<i>SCALEPACK</i> (Otwinowski & Minor, 1997)'
_computing_data_collection       '<i>COLLECT</i> (Nonius, 1998)'
_computing_data_reduction
'<i>DENZO</i> and <i>SCALEPACK</i> (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    '<i>ORTEP-3</i> (Farrugia, 1997)'
_computing_publication_material  '<i>WinGX</i>  (Farrugia, 1999)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SIR97</i> (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w- and \f-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12695
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    0.472
_exptl_absorpt_correction_T_max  0.9543
_exptl_absorpt_correction_T_min  0.9032
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>DENZO-SMN</i>; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.512
_refine_ls_extinction_coef       0.0117(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     '<i>SHELXL97</i> (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         6901
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.08
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0476P)^2^+0.7213P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1045
_reflns_number_gt                5801
_reflns_number_total             6901
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2216.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C29 H36 B1 Mo1 N7 O3'
_cod_database_code               2227934
_cod_database_fobs_code          2227934