Bis(4-cyanophenolato)[hydrotris(3,5-dimethylpyrazolyl)borato]nitrosylmolybdenum(II)–4-hydroxybenzonitrile–dichloromethane (1/1/1)
Kassim, Mohammad B.; McCleverty, Jon A.; Acta Crystallographica Section E 66 (2010) m1541–m1542; doi:10.1107/S160053681004537X

data_2228349
_publ_section_title
;
 Bis(4-cyanophenolato)[hydrotris(3,5-dimethylpyrazolyl)borato]nitrosylmolybdenum(II)--4-hydroxybenzonitrile--dichloromethane
 (1/1/1)
;
_journal_coeditor_code           HB5724
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1541
_journal_page_last               m1542
_journal_paper_doi               10.1107/S160053681004537X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Mo (C15 H22 B N6) (C7 H4 N O)2 (N O)], C7 H5 N O, C H2 Cl2'
_chemical_formula_moiety         'C29 H30 B Mo N9 O3, C7 H5 N O, C H2 Cl2'
_chemical_formula_sum            'C37 H37 B Cl2 Mo N10 O4'
_chemical_formula_weight         863.42
_chemical_name_systematic
;
Bis(4-hydroxybenzonitrileato)[hydrotris(3,5-
dimethylpyrazolyl)borato]nitrosylmolybdenum(II)--4-hydroxybenzonitrile--
dichloromethane
(1/1/1)
;
_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                90.120(3)
_cell_angle_beta                 92.459(3)
_cell_angle_gamma                94.300(3)
_cell_formula_units_Z            2
_cell_length_a                   11.9792(19)
_cell_length_b                   12.630(2)
_cell_length_c                   12.891(2)
_cell_measurement_reflns_used    3353
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      1.60
_cell_volume                     1943.1(5)
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  'Parallel, Graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_sigmaI/netI    0.1172
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19938
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.58
_diffrn_standards_number         19938
_exptl_absorpt_coefficient_mu    0.529
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.686
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         8844
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.1075
_refine_ls_R_factor_gt           0.0524
_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^)+(0.0563P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1109
_refine_ls_wR_factor_ref         0.1286
_reflns_number_gt                5548
_reflns_number_total             8844
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5724.cif
_cod_data_source_block           I
_cod_original_cell_volume        1943.0(5)
_cod_database_code               2228349
_cod_database_fobs_code          2228349