(Barbiturato-κ<i>O</i>)[hydridotris(5-methyl-3-phenyl-1-pyrazolyl)borato-κ^3^<i>N</i>^2^,<i>N</i>^2'^,<i>N</i>^2''^]zinc(II) methanol solvate
He, Hongshan; Acta Crystallographica Section E 63 (2007) m850–m852; doi:10.1107/S1600536807008185

data_2212466
_publ_section_title
;(Barbiturato-\k<i>O</i>)[hydridotris(5-methyl-3-phenyl-1-pyrazolyl)borato-\k^3^<i>N</i>^2^,<i>N</i>^2'^,<i>N</i>^2''^]zinc(II)
 methanol solvate
;
_journal_coeditor_code           BI2160
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m850
_journal_page_last               m852
_journal_paper_doi               10.1107/S1600536807008185
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn (C30 H28 B N6) (C4 H3 N2 O3)] , C H4 O'
_chemical_formula_moiety         '[C34 H31 B N8 O3 Zn] , C H3 OH '
_chemical_formula_sum            'C35 H35 B N8 O4 Zn'
_chemical_formula_weight         707.89
_chemical_name_systematic
;
(Barbiturato-\kO)[hydridotris(5-methyl-3-phenyl-1-pyrazolyl)borato-
\k^3^N^2^,N^2'^,N^2''^]zinc(II) methanol solvate
;
_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                72.58(3)
_cell_angle_beta                 87.01(3)
_cell_angle_gamma                73.80(3)
_cell_formula_units_Z            2
_cell_length_a                   10.255(2)
_cell_length_b                   12.165(2)
_cell_length_c                   14.856(3)
_cell_measurement_reflns_used    4300
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.81
_cell_measurement_theta_min      2.35
_cell_volume                     1697.1(7)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART 1K 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  0.0848
_diffrn_reflns_av_sigmaI/netI    0.0931
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19693
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.35
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.775
_exptl_absorpt_correction_T_max  0.9265
_exptl_absorpt_correction_T_min  0.8604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.585
_refine_ls_extinction_coef       0.0081(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6216
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.2087
_refine_ls_R_factor_gt           0.0900
_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^)+(0.0362P)^2^+9.4526P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1597
_refine_ls_wR_factor_ref         0.2178
_reflns_number_gt                3087
_reflns_number_total             6216
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2160.cif
_cod_data_source_block           I
_cod_database_code               2212466
_cod_database_fobs_code          2212466