[Hydridotris(5-methyl-3-phenylpyrazol-1-yl)borato-κ^3^<i>N</i>^2^,<i>N</i>^2'^,<i>N</i>^2''^](1<i>H</i>-imidazole-4-carboxylato-κ^2^<i>N</i>,<i>O</i>)zinc(II) methanol solvate
He, Hong-Shan; Acta Crystallographica Section E 62 (2006) m3535–m3536; doi:10.1107/S1600536806049907

data_2211550
_publ_section_title
;[Hydridotris(5-methyl-3-phenylpyrazol-1-yl)borato-\k^3^<i>N</i>^2^,<i>N</i>^2'^,<i>N</i>^2''^](1<i>H</i>-imidazole-4-carboxylato-\k^2^<i>N</i>,<i>O</i>)zinc(II)
 methanol solvate
;
_journal_coeditor_code           NG2159
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3535
_journal_page_last               m3536
_journal_paper_doi               10.1107/S1600536806049907
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Zn (C30 H28 B N6) (C4 H3 N2 O2)], C H4 O'
_chemical_formula_moiety         'C34 H31 B N8 O2 Zn, C H4 O'
_chemical_formula_sum            'C35 H35 B N8 O3 Zn'
_chemical_formula_weight         691.89
_chemical_name_systematic
;
[Hydridotris(5-methyl-3-phenylpyrazol-1-yl)borato-
\k^3^N^2^,N^2'^,N^2''^](1H-imidazole-4-carboxylato-\k^2^N,O)zinc(II)
;
_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                 99.46(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.371(3)
_cell_length_b                   13.829(3)
_cell_length_c                   16.357(3)
_cell_measurement_reflns_used    12851
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.83
_cell_measurement_theta_min      1.94
_cell_volume                     3429.7(12)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1998)'
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker 1K CCD'
_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  0.0892
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            42524
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    0.763
_exptl_absorpt_correction_T_max  0.9276
_exptl_absorpt_correction_T_min  0.8623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.349
_refine_ls_extinction_coef       0.00088(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         6734
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0533
_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^)+(0.0294P)^2^+6.1376P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1278
_reflns_number_gt                4349
_reflns_number_total             6734
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2159.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2211550
_cod_database_fobs_code          2211550