(4-<i>tert</i>-Butylpyridine)chlorido[hydrotris(3,5-dimethylpyrazol-1-yl)borato]nitrosylmolybdenum(I) dichloromethane monosolvate
Kassim, Mohammad B.; McCleverty, Jon A.; Acta Crystallographica Section E 66 (2010) m1696–m1697; doi:10.1107/S1600536810048233

data_2228370
_publ_section_title
;
 (4-<i>tert</i>-Butylpyridine)chlorido[hydrotris(3,5-dimethylpyrazol-1-yl)borato]nitrosylmolybdenum(I)
 dichloromethane monosolvate
;
_journal_coeditor_code           HB5750
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1696
_journal_page_last               m1697
_journal_paper_doi               10.1107/S1600536810048233
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Mo (C15 H22 B N6) Cl (N O) (C9 H13 N)], C H2 Cl2'
_chemical_formula_moiety         'C24 H35 B Cl Mo N8 O, C H2 Cl2'
_chemical_formula_sum            'C25 H37 B Cl3 Mo N8 O'
_chemical_formula_weight         678.73
_chemical_name_systematic
;
(4-<i>tert</i>-Butylpyridine)chlorido[hydrotris(3,5-dimethylpyrazol-1-
yl)borato]nitrosylmolybdenum(I) dichloromethane monosolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 109.376(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.4525(18)
_cell_length_b                   16.345(2)
_cell_length_c                   14.818(2)
_cell_measurement_reflns_used    7070
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      0.930
_cell_measurement_theta_min      0.878
_cell_volume                     3073.7(7)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics
;
PLATON (Spek, 2009) and SHELXTL (Sheldrick, 2008)
;
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       \w/2\q
_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  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19465
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.519
_diffrn_reflns_theta_min         1.774
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1396
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.544
_refine_diff_density_min         -1.500
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         7040
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0573P)^2^+2.0808P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1187
_reflns_number_gt                5113
_reflns_number_total             7040
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5750.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2228370
_cod_database_fobs_code          2228370